11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C135H148ClN31O8S9 — CID 158855638

IUPAC11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCC(=O)NC1=NCc2c1sc1nc(C)cc(C)c21.CCCCC(=O)NC1=NCc2c1sc1nc(C)cc(C)c21.COc1ccc(Cn2nc(N)c3sc4nc(C)c(Cl)c(C)c4c32)cc1.COc1cccc(C(=O)NC2=NCc3c2sc2nc(C)cc(C)c32)c1.Cc1cc(C)c2c(n1)sc1c(NC(C)CS(C)(=O)=O)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NC3CCN(C(C)C)CC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3nccn3C)nn(C)c12.Cc1ccc(C(=O)NC2=NCc3c2sc2nc(C)cc(C)c32)cc1
InChIInChI=1S/C19H27N5S.C19H17N3O2S.C19H17N3OS.C18H17ClN4OS.C16H18N6S.C16H19N3OS.C15H20N4O2S2.C13H13N3OS/c1-11(2)24-8-6-14(7-9-24)21-18-17-16(23(5)22-18)15-12(3)10-13(4)20-19(15)25-17;1-10-7-11(2)21-19-15(10)14-9-20-17(16(14)25-19)22-18(23)12-5-4-6-13(8-12)24-3;1-10-4-6-13(7-5-10)18(23)22-17-16-14(9-20-17)15-11(2)8-12(3)21-19(15)24-16;1-9-13-15-16(25-18(13)21-10(2)14(9)19)17(20)22-23(15)8-11-4-6-12(24-3)7-5-11;1-9-7-10(2)19-16-12(9)13-14(23-16)15(20-22(13)4)18-8-11-17-5-6-21(11)3;1-4-5-6-12(20)19-15-14-11(8-17-15)13-9(2)7-10(3)18-16(13)21-14;1-8-6-9(2)17-15-11(8)12-13(22-15)14(18-19(12)4)16-10(3)7-23(5,20)21;1-6-4-7(2)15-13-10(6)9-5-14-12(11(9)18-13)16-8(3)17/h10-11,14H,6-9H2,1-5H3,(H,21,22);4-8H,9H2,1-3H3,(H,20,22,23);4-8H,9H2,1-3H3,(H,20,22,23);4-7H,8H2,1-3H3,(H2,20,22);5-7H,8H2,1-4H3,(H,18,20);7H,4-6,8H2,1-3H3,(H,17,19,20);6,10H,7H2,1-5H3,(H,16,18);4H,5H2,1-3H3,(H,14,16,17)
InChIKeyIZZZUXBGVVNRDM-UHFFFAOYSA-N
MW2656.93 g/mol
LogP27.74
Rot. Bonds19

About 11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 158855638) has the molecular formula C135H148ClN31O8S9 and a molecular weight of 2656.93 g/mol. Its IUPAC name is 11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID158855638
Molecular FormulaC135H148ClN31O8S9
Molecular Weight2656.93 g/mol
Exact Mass2653.93
IUPAC Name11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCC(=O)NC1=NCc2c1sc1nc(C)cc(C)c21.CCCCC(=O)NC1=NCc2c1sc1nc(C)cc(C)c21.COc1ccc(Cn2nc(N)c3sc4nc(C)c(Cl)c(C)c4c32)cc1.COc1cccc(C(=O)NC2=NCc3c2sc2nc(C)cc(C)c32)c1.Cc1cc(C)c2c(n1)sc1c(NC(C)CS(C)(=O)=O)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NC3CCN(C(C)C)CC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3nccn3C)nn(C)c12.Cc1ccc(C(=O)NC2=NCc3c2sc2nc(C)cc(C)c32)cc1
InChIInChI=1S/C19H27N5S.C19H17N3O2S.C19H17N3OS.C18H17ClN4OS.C16H18N6S.C16H19N3OS.C15H20N4O2S2.C13H13N3OS/c1-11(2)24-8-6-14(7-9-24)21-18-17-16(23(5)22-18)15-12(3)10-13(4)20-19(15)25-17;1-10-7-11(2)21-19-15(10)14-9-20-17(16(14)25-19)22-18(23)12-5-4-6-13(8-12)24-3;1-10-4-6-13(7-5-10)18(23)22-17-16-14(9-20-17)15-11(2)8-12(3)21-19(15)24-16;1-9-13-15-16(25-18(13)21-10(2)14(9)19)17(20)22-23(15)8-11-4-6-12(24-3)7-5-11;1-9-7-10(2)19-16-12(9)13-14(23-16)15(20-22(13)4)18-8-11-17-5-6-21(11)3;1-4-5-6-12(20)19-15-14-11(8-17-15)13-9(2)7-10(3)18-16(13)21-14;1-8-6-9(2)17-15-11(8)12-13(22-15)14(18-19(12)4)16-10(3)7-23(5,20)21;1-6-4-7(2)15-13-10(6)9-5-14-12(11(9)18-13)16-8(3)17/h10-11,14H,6-9H2,1-5H3,(H,21,22);4-8H,9H2,1-3H3,(H,20,22,23);4-8H,9H2,1-3H3,(H,20,22,23);4-7H,8H2,1-3H3,(H2,20,22);5-7H,8H2,1-4H3,(H,18,20);7H,4-6,8H2,1-3H3,(H,17,19,20);6,10H,7H2,1-5H3,(H,16,18);4H,5H2,1-3H3,(H,14,16,17)
InChIKeyIZZZUXBGVVNRDM-UHFFFAOYSA-N
XLogP27.74
TPSA476.01 Ų
H-Bond Donors8
H-Bond Acceptors43
Rotatable Bonds19
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002656.93
LogP ≤ 527.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1043

Analyze 11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 158855638) is 11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is CC(=O)NC1=NCc2c1sc1nc(C)cc(C)c21.CCCCC(=O)NC1=NCc2c1sc1nc(C)cc(C)c21.COc1ccc(Cn2nc(N)c3sc4nc(C)c(Cl)c(C)c4c32)cc1.COc1cccc(C(=O)NC2=NCc3c2sc2nc(C)cc(C)c32)c1.Cc1cc(C)c2c(n1)sc1c(NC(C)CS(C)(=O)=O)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NC3CCN(C(C)C)CC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3nccn3C)nn(C)c12.Cc1ccc(C(=O)NC2=NCc3c2sc2nc(C)cc(C)c32)cc1.
What is the InChIKey of 11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is IZZZUXBGVVNRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S.C19H17N3O2S.C19H17N3OS.C18H17ClN4OS.C16H18N6S.C16H19N3OS.C15H20N4O2S2.C13H13N3OS/c1-11(2)24-8-6-14(7-9-24)21-18-17-16(23(5)22-18)15-12(3)10-13(4)20-19(15)25-17;1-10-7-11(2)21-19-15(10)14-9-20-17(16(14)25-19)22-18(23)12-5-4-6-13(8-12)24-3;1-10-4-6-13(7-5-10)18(23)22-17-16-14(9-20-17)15-11(2)8-12(3)21-19(15)24-16;1-9-13-15-16(25-18(13)21-10(2)14(9)19)17(20)22-23(15)8-11-4-6-12(24-3)7-5-11;1-9-7-10(2)19-16-12(9)13-14(23-16)15(20-22(13)4)18-8-11-17-5-6-21(11)3;1-4-5-6-12(20)19-15-14-11(8-17-15)13-9(2)7-10(3)18-16(13)21-14;1-8-6-9(2)17-15-11(8)12-13(22-15)14(18-19(12)4)16-10(3)7-23(5,20)21;1-6-4-7(2)15-13-10(6)9-5-14-12(11(9)18-13)16-8(3)17/h10-11,14H,6-9H2,1-5H3,(H,21,22);4-8H,9H2,1-3H3,(H,20,22,23);4-8H,9H2,1-3H3,(H,20,22,23);4-7H,8H2,1-3H3,(H2,20,22);5-7H,8H2,1-4H3,(H,18,20);7H,4-6,8H2,1-3H3,(H,17,19,20);6,10H,7H2,1-5H3,(H,16,18);4H,5H2,1-3H3,(H,14,16,17).
What are the key properties of 11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 2656.93 g/mol, XLogP of 27.74, 19 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-3-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)acetamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-3-methoxybenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)-4-methylbenzamide;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)pentanamide;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylsulfonylpropan-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 158855638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).