1-[4-[4-[(S)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[(4-chlorophenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methyl]-N-ethylethanamine;N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[[(2S)-pyrrolidin-2-yl]methoxy]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoro-6-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol

C118H112Cl5FN24O6S5 — CID 160987446

About 1-[4-[4-[(S)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[(4-chlorophenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methyl]-N-ethylethanamine;N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[[(2S)-pyrrolidin-2-yl]methoxy]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoro-6-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol

1-[4-[4-[(S)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[(4-chlorophenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methyl]-N-ethylethanamine;N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[[(2S)-pyrrolidin-2-yl]methoxy]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoro-6-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol (PubChem CID 160987446) has the molecular formula C118H112Cl5FN24O6S5 and a molecular weight of 2318.95 g/mol. Its IUPAC name is 1-[4-[4-[(S)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[(4-chlorophenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methyl]-N-ethylethanamine;N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[[(2S)-pyrrolidin-2-yl]methoxy]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoro-6-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol.

Molecular Properties

• Compound Name: 1-[4-[4-[(S)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[(4-chlorophenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methyl]-N-ethylethanamine;N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[[(2S)-pyrrolidin-2-yl]methoxy]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoro-6-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
• PubChem CID: 160987446
• Molecular Formula: C118H112Cl5FN24O6S5
• Molecular Weight: 2318.95 g/mol
• Exact Mass: 2314.62
• IUPAC Name: 1-[4-[4-[(S)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[(4-chlorophenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methyl]-N-ethylethanamine;N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[[(2S)-pyrrolidin-2-yl]methoxy]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoro-6-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
• SMILES: CC(=O)Cc1cc(-c2cc([C@H](c3ccc(Cl)cc3)N3CCC3)c(-c3ncc[nH]3)s2)ccn1.CC(=O)Nc1cc(-c2cc(C(NCC3CCCC3)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.CC(=O)Nc1cc(-c2cc(C(OC[C@@H]3CCCN3)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.CCN(CC)C(c1ccc(Cl)cc1)c1cc(-c2ccnc(Cl)c2)sc1-c1ncn[nH]1.COc1cccc(F)c1C(O)c1cc(-c2ccncc2)sc1C1=NN=CC1
• InChI: InChI=1S/C26H27ClN6OS.C25H25ClN6O2S.C25H23ClN4OS.C22H21Cl2N5S.C20H16FN3O2S/c1-16(34)32-23-12-19(10-11-28-23)22-13-21(25(35-22)26-30-15-31-33-26)24(18-6-8-20(27)9-7-18)29-14-17-4-2-3-5-17;1-15(33)31-22-11-17(8-10-28-22)21-12-20(24(35-21)25-29-14-30-32-25)23(16-4-6-18(26)7-5-16)34-13-19-3-2-9-27-19;1-16(31)13-20-14-18(7-8-27-20)22-15-21(24(32-22)25-28-9-10-29-25)23(30-11-2-12-30)17-3-5-19(26)6-4-17;1-3-29(4-2)20(14-5-7-16(23)8-6-14)17-12-18(15-9-10-25-19(24)11-15)30-21(17)22-26-13-27-28-22;1-26-16-4-2-3-14(21)18(16)19(25)13-11-17(12-5-8-22-9-6-12)27-20(13)15-7-10-23-24-15/h6-13,15,17,24,29H,2-5,14H2,1H3,(H,28,32,34)(H,30,31,33);4-8,10-12,14,19,23,27H,2-3,9,13H2,1H3,(H,28,31,33)(H,29,30,32);3-10,14-15,23H,2,11-13H2,1H3,(H,28,29);5-13,20H,3-4H2,1-2H3,(H,26,27,28);2-6,8-11,19,25H,7H2,1H3/t;19-,23?;23-;;/m.00../s1
• InChIKey: TUDWXSATMLQRLM-CXOLLUJXSA-N
• XLogP: 27.47
• TPSA: 387.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 35
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2318.95
LogP ≤ 5	27.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(S)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[(4-chlorophenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methyl]-N-ethylethanamine;N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[[(2S)-pyrrolidin-2-yl]methoxy]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoro-6-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

The IUPAC name of 1-[4-[4-[(S)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[(4-chlorophenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methyl]-N-ethylethanamine;N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[[(2S)-pyrrolidin-2-yl]methoxy]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoro-6-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol (CID 160987446) is 1-[4-[4-[(S)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[(4-chlorophenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methyl]-N-ethylethanamine;N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[[(2S)-pyrrolidin-2-yl]methoxy]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoro-6-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol.

What is the SMILES notation for 1-[4-[4-[(S)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[(4-chlorophenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methyl]-N-ethylethanamine;N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[[(2S)-pyrrolidin-2-yl]methoxy]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoro-6-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

The canonical SMILES for 1-[4-[4-[(S)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[(4-chlorophenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methyl]-N-ethylethanamine;N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[[(2S)-pyrrolidin-2-yl]methoxy]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoro-6-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol is CC(=O)Cc1cc(-c2cc([C@H](c3ccc(Cl)cc3)N3CCC3)c(-c3ncc[nH]3)s2)ccn1.CC(=O)Nc1cc(-c2cc(C(NCC3CCCC3)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.CC(=O)Nc1cc(-c2cc(C(OC[C@@H]3CCCN3)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.CCN(CC)C(c1ccc(Cl)cc1)c1cc(-c2ccnc(Cl)c2)sc1-c1ncn[nH]1.COc1cccc(F)c1C(O)c1cc(-c2ccncc2)sc1C1=NN=CC1.

What is the InChIKey of 1-[4-[4-[(S)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[(4-chlorophenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methyl]-N-ethylethanamine;N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[[(2S)-pyrrolidin-2-yl]methoxy]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoro-6-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

The InChIKey is TUDWXSATMLQRLM-CXOLLUJXSA-N. The full InChI is InChI=1S/C26H27ClN6OS.C25H25ClN6O2S.C25H23ClN4OS.C22H21Cl2N5S.C20H16FN3O2S/c1-16(34)32-23-12-19(10-11-28-23)22-13-21(25(35-22)26-30-15-31-33-26)24(18-6-8-20(27)9-7-18)29-14-17-4-2-3-5-17;1-15(33)31-22-11-17(8-10-28-22)21-12-20(24(35-21)25-29-14-30-32-25)23(16-4-6-18(26)7-5-16)34-13-19-3-2-9-27-19;1-16(31)13-20-14-18(7-8-27-20)22-15-21(24(32-22)25-28-9-10-29-25)23(30-11-2-12-30)17-3-5-19(26)6-4-17;1-3-29(4-2)20(14-5-7-16(23)8-6-14)17-12-18(15-9-10-25-19(24)11-15)30-21(17)22-26-13-27-28-22;1-26-16-4-2-3-14(21)18(16)19(25)13-11-17(12-5-8-22-9-6-12)27-20(13)15-7-10-23-24-15/h6-13,15,17,24,29H,2-5,14H2,1H3,(H,28,32,34)(H,30,31,33);4-8,10-12,14,19,23,27H,2-3,9,13H2,1H3,(H,28,31,33)(H,29,30,32);3-10,14-15,23H,2,11-13H2,1H3,(H,28,29);5-13,20H,3-4H2,1-2H3,(H,26,27,28);2-6,8-11,19,25H,7H2,1H3/t;19-,23?;23-;;/m.00../s1.

What are the key properties of 1-[4-[4-[(S)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[(4-chlorophenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methyl]-N-ethylethanamine;N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[[(2S)-pyrrolidin-2-yl]methoxy]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoro-6-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

1-[4-[4-[(S)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[(4-chlorophenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methyl]-N-ethylethanamine;N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[[(2S)-pyrrolidin-2-yl]methoxy]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoro-6-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol has a molecular weight of 2318.95 g/mol, XLogP of 27.47, 35 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(S)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;N-[(4-chlorophenyl)-[5-(2-chloro-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methyl]-N-ethylethanamine;N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[[(2S)-pyrrolidin-2-yl]methoxy]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2-fluoro-6-methoxyphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol is sourced from PubChem (CID 160987446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).