1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone

C101H83F9N24O6S — CID 158799020

IUPAC1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCC1CN(c2ccccn2)CCN1C(=O)Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1.N#Cc1cccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2=O)c1.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(F)ccn2)C(=O)C1
InChIInChI=1S/C27H20F2N6O2.C26H24F2N6O.C25H19F3N6O2.C23H20F2N6OS/c28-21-8-4-19(5-9-21)26-31-27(20-6-10-22(29)11-7-20)35(32-26)17-24(36)33-12-13-34(25(37)16-33)23-3-1-2-18(14-23)15-30;1-18-16-32(23-4-2-3-13-29-23)14-15-33(18)24(35)17-34-26(20-7-11-22(28)12-8-20)30-25(31-34)19-5-9-21(27)10-6-19;26-18-5-1-16(2-6-18)24-30-25(17-3-7-19(27)8-4-17)34(31-24)15-22(35)32-11-12-33(23(36)14-32)21-13-20(28)9-10-29-21;24-16-5-1-14(2-6-16)21-28-22(15-3-7-17(25)8-4-15)31(29-21)13-20(32)30-11-9-18-19(10-12-30)33-23(26)27-18/h1-11,14H,12-13,16-17H2;2-13,18H,14-17H2,1H3;1-10,13H,11-12,14-15H2;1-8H,9-13H2,(H2,26,27)
InChIKeyITFXIEACKDXGJG-UHFFFAOYSA-N
MW1931.99 g/mol
LogP14.52
Rot. Bonds19

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 158799020) has the molecular formula C101H83F9N24O6S and a molecular weight of 1931.99 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID158799020
Molecular FormulaC101H83F9N24O6S
Molecular Weight1931.99 g/mol
Exact Mass1930.65
IUPAC Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCC1CN(c2ccccn2)CCN1C(=O)Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1.N#Cc1cccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2=O)c1.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(F)ccn2)C(=O)C1
InChIInChI=1S/C27H20F2N6O2.C26H24F2N6O.C25H19F3N6O2.C23H20F2N6OS/c28-21-8-4-19(5-9-21)26-31-27(20-6-10-22(29)11-7-20)35(32-26)17-24(36)33-12-13-34(25(37)16-33)23-3-1-2-18(14-23)15-30;1-18-16-32(23-4-2-3-13-29-23)14-15-33(18)24(35)17-34-26(20-7-11-22(28)12-8-20)30-25(31-34)19-5-9-21(27)10-6-19;26-18-5-1-16(2-6-18)24-30-25(17-3-7-19(27)8-4-17)34(31-24)15-22(35)32-11-12-33(23(36)14-32)21-13-20(28)9-10-29-21;24-16-5-1-14(2-6-16)21-28-22(15-3-7-17(25)8-4-15)31(29-21)13-20(32)30-11-9-18-19(10-12-30)33-23(26)27-18/h1-11,14H,12-13,16-17H2;2-13,18H,14-17H2,1H3;1-10,13H,11-12,14-15H2;1-8H,9-13H2,(H2,26,27)
InChIKeyITFXIEACKDXGJG-UHFFFAOYSA-N
XLogP14.52
TPSA336.42 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001931.99
LogP ≤ 514.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Analyze 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone 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

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]ethanone
CID 160007884
1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
CID 158499934
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
CID 159073947
1-(2-Amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 159978576
1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-ethylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea;1-[5-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(2-fluorophenyl)piperazin-2-one
CID 160695639

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 158799020) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone is CC1CN(c2ccccn2)CCN1C(=O)Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1.N#Cc1cccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2=O)c1.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(F)ccn2)C(=O)C1.
What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ITFXIEACKDXGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N6O2.C26H24F2N6O.C25H19F3N6O2.C23H20F2N6OS/c28-21-8-4-19(5-9-21)26-31-27(20-6-10-22(29)11-7-20)35(32-26)17-24(36)33-12-13-34(25(37)16-33)23-3-1-2-18(14-23)15-30;1-18-16-32(23-4-2-3-13-29-23)14-15-33(18)24(35)17-34-26(20-7-11-22(28)12-8-20)30-25(31-34)19-5-9-21(27)10-6-19;26-18-5-1-16(2-6-18)24-30-25(17-3-7-19(27)8-4-17)34(31-24)15-22(35)32-11-12-33(23(36)14-32)21-13-20(28)9-10-29-21;24-16-5-1-14(2-6-16)21-28-22(15-3-7-17(25)8-4-15)31(29-21)13-20(32)30-11-9-18-19(10-12-30)33-23(26)27-18/h1-11,14H,12-13,16-17H2;2-13,18H,14-17H2,1H3;1-10,13H,11-12,14-15H2;1-8H,9-13H2,(H2,26,27).
What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone?
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 1931.99 g/mol, XLogP of 14.52, 19 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 158799020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).