2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane

C165H188F6N36O17S2 — CID 158154054

IUPAC2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane
SMILESCCN1CCN2c3ccc(Nc4cc(Nc5ccccc5C(=O)NC)c(C)cn4)cc3OCC2C1.CCS(=O)(=O)N1CCN2c3ccc(Nc4cc(Nc5ccccc5C(=O)NC)c(C)cn4)cc3OCC2C1.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(C(=O)C(F)(F)F)CCN32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(C(C)=O)CCN32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(CC(F)(F)F)CCN32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OC[C@@H]2CN(C4CCOCC4)CCN32)ncc1C.S
InChIInChI=1S/C30H36N6O3.C27H27F3N6O3.C27H29F3N6O2.C27H32N6O4S.C27H30N6O3.C27H32N6O2.H2S/c1-20-17-32-29(16-26(20)34-25-6-4-3-5-24(25)30(37)31-2)33-21-7-8-27-28(15-21)39-19-23-18-35(11-12-36(23)27)22-9-13-38-14-10-22;1-16-13-32-24(12-21(16)34-20-6-4-3-5-19(20)25(37)31-2)33-17-7-8-22-23(11-17)39-15-18-14-35(9-10-36(18)22)26(38)27(28,29)30;1-17-13-32-25(12-22(17)34-21-6-4-3-5-20(21)26(37)31-2)33-18-7-8-23-24(11-18)38-15-19-14-35(9-10-36(19)23)16-27(28,29)30;1-4-38(35,36)32-11-12-33-20(16-32)17-37-25-13-19(9-10-24(25)33)30-26-14-23(18(2)15-29-26)31-22-8-6-5-7-21(22)27(34)28-3;1-17-14-29-26(13-23(17)31-22-7-5-4-6-21(22)27(35)28-3)30-19-8-9-24-25(12-19)36-16-20-15-32(18(2)34)10-11-33(20)24;1-4-32-11-12-33-20(16-32)17-35-25-13-19(9-10-24(25)33)30-26-14-23(18(2)15-29-26)31-22-8-6-5-7-21(22)27(34)28-3;/h3-8,15-17,22-23H,9-14,18-19H2,1-2H3,(H,31,37)(H2,32,33,34);3-8,11-13,18H,9-10,14-15H2,1-2H3,(H,31,37)(H2,32,33,34);3-8,11-13,19H,9-10,14-16H2,1-2H3,(H,31,37)(H2,32,33,34);5-10,13-15,20H,4,11-12,16-17H2,1-3H3,(H,28,34)(H2,29,30,31);4-9,12-14,20H,10-11,15-16H2,1-3H3,(H,28,35)(H2,29,30,31);5-10,13-15,20H,4,11-12,16-17H2,1-3H3,(H,28,34)(H2,29,30,31);1H2/t23-;;;;;;/m0....../s1
InChIKeyFVLUPZDMYRCOBV-CWAHAORJSA-N
MW3125.68 g/mol
LogP24.58
Rot. Bonds35

About 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane

2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane (PubChem CID 158154054) has the molecular formula C165H188F6N36O17S2 and a molecular weight of 3125.68 g/mol. Its IUPAC name is 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane.

Molecular Properties

Compound Name2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane
PubChem CID158154054
Molecular FormulaC165H188F6N36O17S2
Molecular Weight3125.68 g/mol
Exact Mass3123.43
IUPAC Name2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane
SMILESCCN1CCN2c3ccc(Nc4cc(Nc5ccccc5C(=O)NC)c(C)cn4)cc3OCC2C1.CCS(=O)(=O)N1CCN2c3ccc(Nc4cc(Nc5ccccc5C(=O)NC)c(C)cn4)cc3OCC2C1.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(C(=O)C(F)(F)F)CCN32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(C(C)=O)CCN32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(CC(F)(F)F)CCN32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OC[C@@H]2CN(C4CCOCC4)CCN32)ncc1C.S
InChIInChI=1S/C30H36N6O3.C27H27F3N6O3.C27H29F3N6O2.C27H32N6O4S.C27H30N6O3.C27H32N6O2.H2S/c1-20-17-32-29(16-26(20)34-25-6-4-3-5-24(25)30(37)31-2)33-21-7-8-27-28(15-21)39-19-23-18-35(11-12-36(23)27)22-9-13-38-14-10-22;1-16-13-32-24(12-21(16)34-20-6-4-3-5-19(20)25(37)31-2)33-17-7-8-22-23(11-17)39-15-18-14-35(9-10-36(18)22)26(38)27(28,29)30;1-17-13-32-25(12-22(17)34-21-6-4-3-5-20(21)26(37)31-2)33-18-7-8-23-24(11-18)38-15-19-14-35(9-10-36(19)23)16-27(28,29)30;1-4-38(35,36)32-11-12-33-20(16-32)17-37-25-13-19(9-10-24(25)33)30-26-14-23(18(2)15-29-26)31-22-8-6-5-7-21(22)27(34)28-3;1-17-14-29-26(13-23(17)31-22-7-5-4-6-21(22)27(35)28-3)30-19-8-9-24-25(12-19)36-16-20-15-32(18(2)34)10-11-33(20)24;1-4-32-11-12-33-20(16-32)17-35-25-13-19(9-10-24(25)33)30-26-14-23(18(2)15-29-26)31-22-8-6-5-7-21(22)27(34)28-3;/h3-8,15-17,22-23H,9-14,18-19H2,1-2H3,(H,31,37)(H2,32,33,34);3-8,11-13,18H,9-10,14-15H2,1-2H3,(H,31,37)(H2,32,33,34);3-8,11-13,19H,9-10,14-16H2,1-2H3,(H,31,37)(H2,32,33,34);5-10,13-15,20H,4,11-12,16-17H2,1-3H3,(H,28,34)(H2,29,30,31);4-9,12-14,20H,10-11,15-16H2,1-3H3,(H,28,35)(H2,29,30,31);5-10,13-15,20H,4,11-12,16-17H2,1-3H3,(H,28,34)(H2,29,30,31);1H2/t23-;;;;;;/m0....../s1
InChIKeyFVLUPZDMYRCOBV-CWAHAORJSA-N
XLogP24.58
TPSA568.07 Ų
H-Bond Donors18
H-Bond Acceptors44
Rotatable Bonds35
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003125.68
LogP ≤ 524.58
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1044

Analyze 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-2-[[2-[(3-pyridin-3-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)pyridin-4-yl]amino]benzamide
CID 139575861
N-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)pyridin-4-yl]amino]benzamide
CID 139575863
N-methyl-2-[[2-[(3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)pyridin-4-yl]amino]benzamide
CID 139575864
N-methyl-2-[[2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)pyridin-4-yl]amino]benzamide
CID 139575865
2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
CID 139575868
2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
CID 139575881
N-methyl-2-[[2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)pyridin-4-yl]amino]benzamide
CID 139575905
2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
CID 139575906
2-[[2-[[(4aS)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
CID 139575927
2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
CID 139575929
2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
CID 139575930
2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
CID 139575946

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane?
The IUPAC name of 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane (CID 158154054) is 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane.
What is the SMILES notation for 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane?
The canonical SMILES for 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane is CCN1CCN2c3ccc(Nc4cc(Nc5ccccc5C(=O)NC)c(C)cn4)cc3OCC2C1.CCS(=O)(=O)N1CCN2c3ccc(Nc4cc(Nc5ccccc5C(=O)NC)c(C)cn4)cc3OCC2C1.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(C(=O)C(F)(F)F)CCN32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(C(C)=O)CCN32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(CC(F)(F)F)CCN32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OC[C@@H]2CN(C4CCOCC4)CCN32)ncc1C.S.
What is the InChIKey of 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane?
The InChIKey is FVLUPZDMYRCOBV-CWAHAORJSA-N. The full InChI is InChI=1S/C30H36N6O3.C27H27F3N6O3.C27H29F3N6O2.C27H32N6O4S.C27H30N6O3.C27H32N6O2.H2S/c1-20-17-32-29(16-26(20)34-25-6-4-3-5-24(25)30(37)31-2)33-21-7-8-27-28(15-21)39-19-23-18-35(11-12-36(23)27)22-9-13-38-14-10-22;1-16-13-32-24(12-21(16)34-20-6-4-3-5-19(20)25(37)31-2)33-17-7-8-22-23(11-17)39-15-18-14-35(9-10-36(18)22)26(38)27(28,29)30;1-17-13-32-25(12-22(17)34-21-6-4-3-5-20(21)26(37)31-2)33-18-7-8-23-24(11-18)38-15-19-14-35(9-10-36(19)23)16-27(28,29)30;1-4-38(35,36)32-11-12-33-20(16-32)17-37-25-13-19(9-10-24(25)33)30-26-14-23(18(2)15-29-26)31-22-8-6-5-7-21(22)27(34)28-3;1-17-14-29-26(13-23(17)31-22-7-5-4-6-21(22)27(35)28-3)30-19-8-9-24-25(12-19)36-16-20-15-32(18(2)34)10-11-33(20)24;1-4-32-11-12-33-20(16-32)17-35-25-13-19(9-10-24(25)33)30-26-14-23(18(2)15-29-26)31-22-8-6-5-7-21(22)27(34)28-3;/h3-8,15-17,22-23H,9-14,18-19H2,1-2H3,(H,31,37)(H2,32,33,34);3-8,11-13,18H,9-10,14-15H2,1-2H3,(H,31,37)(H2,32,33,34);3-8,11-13,19H,9-10,14-16H2,1-2H3,(H,31,37)(H2,32,33,34);5-10,13-15,20H,4,11-12,16-17H2,1-3H3,(H,28,34)(H2,29,30,31);4-9,12-14,20H,10-11,15-16H2,1-3H3,(H,28,35)(H2,29,30,31);5-10,13-15,20H,4,11-12,16-17H2,1-3H3,(H,28,34)(H2,29,30,31);1H2/t23-;;;;;;/m0....../s1.
What are the key properties of 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane?
2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane has a molecular weight of 3125.68 g/mol, XLogP of 24.58, 35 rotatable bonds, 18 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[(3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroacetyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-pyridinyl]amino]benzamide;sulfane is sourced from PubChem (CID 158154054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).