1-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[4-[4-[(4-chlorophenyl)-hydroxy-(1-methylpiperidin-4-yl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(3-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol

C97H88Cl2FN17O5S4 — CID 157205643

About 1-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[4-[4-[(4-chlorophenyl)-hydroxy-(1-methylpiperidin-4-yl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(3-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol

1-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[4-[4-[(4-chlorophenyl)-hydroxy-(1-methylpiperidin-4-yl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(3-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol (PubChem CID 157205643) has the molecular formula C97H88Cl2FN17O5S4 and a molecular weight of 1790.06 g/mol. Its IUPAC name is 1-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[4-[4-[(4-chlorophenyl)-hydroxy-(1-methylpiperidin-4-yl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(3-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol.

Molecular Properties

• Compound Name: 1-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[4-[4-[(4-chlorophenyl)-hydroxy-(1-methylpiperidin-4-yl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(3-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol
• PubChem CID: 157205643
• Molecular Formula: C97H88Cl2FN17O5S4
• Molecular Weight: 1790.06 g/mol
• Exact Mass: 1787.54
• IUPAC Name: 1-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[4-[4-[(4-chlorophenyl)-hydroxy-(1-methylpiperidin-4-yl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(3-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol
• SMILES: CC(=O)Cc1cc(-c2cc(C(NCC3CCCC3)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.CC(=O)Nc1cc(-c2cc(C(O)(c3ccc(Cl)cc3)C3CCN(C)CC3)c(-c3ncc[nH]3)s2)ccn1.OC(c1ccc(-c2cccnc2)cc1)c1cc(-c2ccncc2)sc1C1=NN=CC1.OC(c1cccc(F)c1)c1cc(-c2ccncc2)sc1C1=NN=CC1
• InChI: InChI=1S/C27H28ClN5O2S.C27H28ClN5OS.C24H18N4OS.C19H14FN3OS/c1-17(34)32-24-15-18(7-10-29-24)23-16-22(25(36-23)26-30-11-12-31-26)27(35,19-3-5-21(28)6-4-19)20-8-13-33(2)14-9-20;1-17(34)12-22-13-20(10-11-29-22)24-14-23(26(35-24)27-31-16-32-33-27)25(19-6-8-21(28)9-7-19)30-15-18-4-2-3-5-18;29-23(18-5-3-16(4-6-18)19-2-1-10-26-15-19)20-14-22(17-7-11-25-12-8-17)30-24(20)21-9-13-27-28-21;20-14-3-1-2-13(10-14)18(24)15-11-17(12-4-7-21-8-5-12)25-19(15)16-6-9-22-23-16/h3-7,10-12,15-16,20,35H,8-9,13-14H2,1-2H3,(H,30,31)(H,29,32,34);6-11,13-14,16,18,25,30H,2-5,12,15H2,1H3,(H,31,32,33);1-8,10-15,23,29H,9H2;1-5,7-11,18,24H,6H2
• InChIKey: ARIAAFOWBWJWNU-UHFFFAOYSA-N
• XLogP: 20.98
• TPSA: 306.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1790.06
LogP ≤ 5	20.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[4-[4-[(4-chlorophenyl)-hydroxy-(1-methylpiperidin-4-yl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(3-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol?

The IUPAC name of 1-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[4-[4-[(4-chlorophenyl)-hydroxy-(1-methylpiperidin-4-yl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(3-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol (CID 157205643) is 1-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[4-[4-[(4-chlorophenyl)-hydroxy-(1-methylpiperidin-4-yl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(3-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol.

What is the SMILES notation for 1-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[4-[4-[(4-chlorophenyl)-hydroxy-(1-methylpiperidin-4-yl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(3-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol?

The canonical SMILES for 1-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[4-[4-[(4-chlorophenyl)-hydroxy-(1-methylpiperidin-4-yl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(3-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol is CC(=O)Cc1cc(-c2cc(C(NCC3CCCC3)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.CC(=O)Nc1cc(-c2cc(C(O)(c3ccc(Cl)cc3)C3CCN(C)CC3)c(-c3ncc[nH]3)s2)ccn1.OC(c1ccc(-c2cccnc2)cc1)c1cc(-c2ccncc2)sc1C1=NN=CC1.OC(c1cccc(F)c1)c1cc(-c2ccncc2)sc1C1=NN=CC1.

What is the InChIKey of 1-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[4-[4-[(4-chlorophenyl)-hydroxy-(1-methylpiperidin-4-yl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(3-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol?

The InChIKey is ARIAAFOWBWJWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2S.C27H28ClN5OS.C24H18N4OS.C19H14FN3OS/c1-17(34)32-24-15-18(7-10-29-24)23-16-22(25(36-23)26-30-11-12-31-26)27(35,19-3-5-21(28)6-4-19)20-8-13-33(2)14-9-20;1-17(34)12-22-13-20(10-11-29-22)24-14-23(26(35-24)27-31-16-32-33-27)25(19-6-8-21(28)9-7-19)30-15-18-4-2-3-5-18;29-23(18-5-3-16(4-6-18)19-2-1-10-26-15-19)20-14-22(17-7-11-25-12-8-17)30-24(20)21-9-13-27-28-21;20-14-3-1-2-13(10-14)18(24)15-11-17(12-4-7-21-8-5-12)25-19(15)16-6-9-22-23-16/h3-7,10-12,15-16,20,35H,8-9,13-14H2,1-2H3,(H,30,31)(H,29,32,34);6-11,13-14,16,18,25,30H,2-5,12,15H2,1H3,(H,31,32,33);1-8,10-15,23,29H,9H2;1-5,7-11,18,24H,6H2.

What are the key properties of 1-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[4-[4-[(4-chlorophenyl)-hydroxy-(1-methylpiperidin-4-yl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(3-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol?

1-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[4-[4-[(4-chlorophenyl)-hydroxy-(1-methylpiperidin-4-yl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(3-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol has a molecular weight of 1790.06 g/mol, XLogP of 20.98, 24 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[4-[4-[(4-chlorophenyl)-hydroxy-(1-methylpiperidin-4-yl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(3-fluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-pyridin-3-ylphenyl)methanol is sourced from PubChem (CID 157205643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).