N-[4-[4-[(4-chlorophenyl)-(ethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoro-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol

C113H97Cl2F3N20O7S5 — CID 160749427

About N-[4-[4-[(4-chlorophenyl)-(ethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoro-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol

N-[4-[4-[(4-chlorophenyl)-(ethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoro-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol (PubChem CID 160749427) has the molecular formula C113H97Cl2F3N20O7S5 and a molecular weight of 2135.39 g/mol. Its IUPAC name is N-[4-[4-[(4-chlorophenyl)-(ethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoro-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol.

Molecular Properties

• Compound Name: N-[4-[4-[(4-chlorophenyl)-(ethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoro-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
• PubChem CID: 160749427
• Molecular Formula: C113H97Cl2F3N20O7S5
• Molecular Weight: 2135.39 g/mol
• Exact Mass: 2132.58
• IUPAC Name: N-[4-[4-[(4-chlorophenyl)-(ethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoro-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
• SMILES: CC1(F)Oc2ccc(C(O)c3cc(-c4ccncc4)sc3C3=NN=CC3)cc2O1.CCC1CCN(C(c2ccc(Cl)cc2)c2cc(-c3ccnc(CC(C)=O)c3)sc2-c2ncn[nH]2)C1.CCNC(c1ccc(Cl)cc1)c1cc(-c2ccnc(NC(C)=O)c2)sc1-c1ncn[nH]1.Cc1c(F)cccc1C(O)c1cc(-c2ccncc2)sc1C1=NN=CC1.OC(c1cc2ccccc2cc1F)c1cc(-c2ccncc2)sc1-c1ncc[nH]1
• InChI: InChI=1S/C27H28ClN5OS.C23H16FN3OS.C22H21ClN6OS.C21H16FN3O3S.C20H16FN3OS/c1-3-18-9-11-33(15-18)25(19-4-6-21(28)7-5-19)23-14-24(35-26(23)27-30-16-31-32-27)20-8-10-29-22(13-20)12-17(2)34;24-19-12-16-4-2-1-3-15(16)11-17(19)21(28)18-13-20(14-5-7-25-8-6-14)29-22(18)23-26-9-10-27-23;1-3-24-20(14-4-6-16(23)7-5-14)17-11-18(31-21(17)22-26-12-27-29-22)15-8-9-25-19(10-15)28-13(2)30;1-21(22)27-16-3-2-13(10-17(16)28-21)19(26)14-11-18(12-4-7-23-8-5-12)29-20(14)15-6-9-24-25-15;1-12-14(3-2-4-16(12)21)19(25)15-11-18(13-5-8-22-9-6-13)26-20(15)17-7-10-23-24-17/h4-8,10,13-14,16,18,25H,3,9,11-12,15H2,1-2H3,(H,30,31,32);1-13,21,28H,(H,26,27);4-12,20,24H,3H2,1-2H3,(H,25,28,30)(H,26,27,29);2-5,7-11,19,26H,6H2,1H3;2-6,8-11,19,25H,7H2,1H3
• InChIKey: RWPUGUOIKOSJEF-UHFFFAOYSA-N
• XLogP: 25.68
• TPSA: 366.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2135.39
LogP ≤ 5	25.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-chlorophenyl)-(ethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoro-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

The IUPAC name of N-[4-[4-[(4-chlorophenyl)-(ethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoro-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol (CID 160749427) is N-[4-[4-[(4-chlorophenyl)-(ethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoro-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol.

What is the SMILES notation for N-[4-[4-[(4-chlorophenyl)-(ethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoro-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

The canonical SMILES for N-[4-[4-[(4-chlorophenyl)-(ethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoro-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol is CC1(F)Oc2ccc(C(O)c3cc(-c4ccncc4)sc3C3=NN=CC3)cc2O1.CCC1CCN(C(c2ccc(Cl)cc2)c2cc(-c3ccnc(CC(C)=O)c3)sc2-c2ncn[nH]2)C1.CCNC(c1ccc(Cl)cc1)c1cc(-c2ccnc(NC(C)=O)c2)sc1-c1ncn[nH]1.Cc1c(F)cccc1C(O)c1cc(-c2ccncc2)sc1C1=NN=CC1.OC(c1cc2ccccc2cc1F)c1cc(-c2ccncc2)sc1-c1ncc[nH]1.

What is the InChIKey of N-[4-[4-[(4-chlorophenyl)-(ethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoro-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

The InChIKey is RWPUGUOIKOSJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5OS.C23H16FN3OS.C22H21ClN6OS.C21H16FN3O3S.C20H16FN3OS/c1-3-18-9-11-33(15-18)25(19-4-6-21(28)7-5-19)23-14-24(35-26(23)27-30-16-31-32-27)20-8-10-29-22(13-20)12-17(2)34;24-19-12-16-4-2-1-3-15(16)11-17(19)21(28)18-13-20(14-5-7-25-8-6-14)29-22(18)23-26-9-10-27-23;1-3-24-20(14-4-6-16(23)7-5-14)17-11-18(31-21(17)22-26-12-27-29-22)15-8-9-25-19(10-15)28-13(2)30;1-21(22)27-16-3-2-13(10-17(16)28-21)19(26)14-11-18(12-4-7-23-8-5-12)29-20(14)15-6-9-24-25-15;1-12-14(3-2-4-16(12)21)19(25)15-11-18(13-5-8-22-9-6-13)26-20(15)17-7-10-23-24-17/h4-8,10,13-14,16,18,25H,3,9,11-12,15H2,1-2H3,(H,30,31,32);1-13,21,28H,(H,26,27);4-12,20,24H,3H2,1-2H3,(H,25,28,30)(H,26,27,29);2-5,7-11,19,26H,6H2,1H3;2-6,8-11,19,25H,7H2,1H3.

What are the key properties of N-[4-[4-[(4-chlorophenyl)-(ethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoro-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

N-[4-[4-[(4-chlorophenyl)-(ethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoro-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol has a molecular weight of 2135.39 g/mol, XLogP of 25.68, 27 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(4-chlorophenyl)-(ethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;1-[4-[4-[(4-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoro-2-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol is sourced from PubChem (CID 160749427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).