N-[4-[4-[(4-chlorophenyl)-(cyclobutylmethoxy)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[2-(dimethylamino)ethylamino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]pyridin-2-amine;N-[4-[4-[(4-chlorophenyl)-[(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate

C118H113Cl4N27O6S5 — CID 160562547

About N-[4-[4-[(4-chlorophenyl)-(cyclobutylmethoxy)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[2-(dimethylamino)ethylamino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]pyridin-2-amine;N-[4-[4-[(4-chlorophenyl)-[(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate

N-[4-[4-[(4-chlorophenyl)-(cyclobutylmethoxy)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[2-(dimethylamino)ethylamino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]pyridin-2-amine;N-[4-[4-[(4-chlorophenyl)-[(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate (PubChem CID 160562547) has the molecular formula C118H113Cl4N27O6S5 and a molecular weight of 2307.53 g/mol. Its IUPAC name is N-[4-[4-[(4-chlorophenyl)-(cyclobutylmethoxy)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[2-(dimethylamino)ethylamino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]pyridin-2-amine;N-[4-[4-[(4-chlorophenyl)-[(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: N-[4-[4-[(4-chlorophenyl)-(cyclobutylmethoxy)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[2-(dimethylamino)ethylamino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]pyridin-2-amine;N-[4-[4-[(4-chlorophenyl)-[(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate
• PubChem CID: 160562547
• Molecular Formula: C118H113Cl4N27O6S5
• Molecular Weight: 2307.53 g/mol
• Exact Mass: 2303.67
• IUPAC Name: N-[4-[4-[(4-chlorophenyl)-(cyclobutylmethoxy)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[2-(dimethylamino)ethylamino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]pyridin-2-amine;N-[4-[4-[(4-chlorophenyl)-[(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate
• SMILES: CC(=O)Nc1cc(-c2cc(C(NC3CN(C)C3)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.CC(=O)Nc1cc(-c2cc(C(NCCN(C)C)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.CC(=O)Nc1cc(-c2cc(C(OCC3CCC3)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.CN(C)C(c1ccc(Cl)cc1)c1cc(-c2ccnc(N)c2)sc1-c1ncc[nH]1.[C-]#[N+]c1c(-c2ccnc(NC(=O)OC)c2)sc(C)c1Cc1ccc2ccccc2c1
• InChI: InChI=1S/C25H24ClN5O2S.C24H24ClN7OS.C24H26ClN7OS.C24H19N3O2S.C21H20ClN5S/c1-15(32)30-22-11-18(9-10-27-22)21-12-20(24(34-21)25-28-14-29-31-25)23(33-13-16-3-2-4-16)17-5-7-19(26)8-6-17;1-14(33)29-21-9-16(7-8-26-21)20-10-19(23(34-20)24-27-13-28-31-24)22(30-18-11-32(2)12-18)15-3-5-17(25)6-4-15;1-15(33)30-21-12-17(8-9-26-21)20-13-19(23(34-20)24-28-14-29-31-24)22(27-10-11-32(2)3)16-4-6-18(25)7-5-16;1-15-20(13-16-8-9-17-6-4-5-7-18(17)12-16)22(25-2)23(30-15)19-10-11-26-21(14-19)27-24(28)29-3;1-27(2)19(13-3-5-15(22)6-4-13)16-12-17(14-7-8-24-18(23)11-14)28-20(16)21-25-9-10-26-21/h5-12,14,16,23H,2-4,13H2,1H3,(H,27,30,32)(H,28,29,31);3-10,13,18,22,30H,11-12H2,1-2H3,(H,26,29,33)(H,27,28,31);4-9,12-14,22,27H,10-11H2,1-3H3,(H,26,30,33)(H,28,29,31);4-12,14H,13H2,1,3H3,(H,26,27,28);3-12,19H,1-2H3,(H2,23,24)(H,25,26)
• InChIKey: QZMVOAFBMQSWHV-UHFFFAOYSA-N
• XLogP: 26.44
• TPSA: 416.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 33
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2307.53
LogP ≤ 5	26.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-chlorophenyl)-(cyclobutylmethoxy)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[2-(dimethylamino)ethylamino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]pyridin-2-amine;N-[4-[4-[(4-chlorophenyl)-[(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate?

The IUPAC name of N-[4-[4-[(4-chlorophenyl)-(cyclobutylmethoxy)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[2-(dimethylamino)ethylamino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]pyridin-2-amine;N-[4-[4-[(4-chlorophenyl)-[(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate (CID 160562547) is N-[4-[4-[(4-chlorophenyl)-(cyclobutylmethoxy)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[2-(dimethylamino)ethylamino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]pyridin-2-amine;N-[4-[4-[(4-chlorophenyl)-[(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for N-[4-[4-[(4-chlorophenyl)-(cyclobutylmethoxy)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[2-(dimethylamino)ethylamino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]pyridin-2-amine;N-[4-[4-[(4-chlorophenyl)-[(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate?

The canonical SMILES for N-[4-[4-[(4-chlorophenyl)-(cyclobutylmethoxy)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[2-(dimethylamino)ethylamino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]pyridin-2-amine;N-[4-[4-[(4-chlorophenyl)-[(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate is CC(=O)Nc1cc(-c2cc(C(NC3CN(C)C3)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.CC(=O)Nc1cc(-c2cc(C(NCCN(C)C)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.CC(=O)Nc1cc(-c2cc(C(OCC3CCC3)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.CN(C)C(c1ccc(Cl)cc1)c1cc(-c2ccnc(N)c2)sc1-c1ncc[nH]1.[C-]#[N+]c1c(-c2ccnc(NC(=O)OC)c2)sc(C)c1Cc1ccc2ccccc2c1.

What is the InChIKey of N-[4-[4-[(4-chlorophenyl)-(cyclobutylmethoxy)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[2-(dimethylamino)ethylamino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]pyridin-2-amine;N-[4-[4-[(4-chlorophenyl)-[(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate?

The InChIKey is QZMVOAFBMQSWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2S.C24H24ClN7OS.C24H26ClN7OS.C24H19N3O2S.C21H20ClN5S/c1-15(32)30-22-11-18(9-10-27-22)21-12-20(24(34-21)25-28-14-29-31-25)23(33-13-16-3-2-4-16)17-5-7-19(26)8-6-17;1-14(33)29-21-9-16(7-8-26-21)20-10-19(23(34-20)24-27-13-28-31-24)22(30-18-11-32(2)12-18)15-3-5-17(25)6-4-15;1-15(33)30-21-12-17(8-9-26-21)20-13-19(23(34-20)24-28-14-29-31-24)22(27-10-11-32(2)3)16-4-6-18(25)7-5-16;1-15-20(13-16-8-9-17-6-4-5-7-18(17)12-16)22(25-2)23(30-15)19-10-11-26-21(14-19)27-24(28)29-3;1-27(2)19(13-3-5-15(22)6-4-13)16-12-17(14-7-8-24-18(23)11-14)28-20(16)21-25-9-10-26-21/h5-12,14,16,23H,2-4,13H2,1H3,(H,27,30,32)(H,28,29,31);3-10,13,18,22,30H,11-12H2,1-2H3,(H,26,29,33)(H,27,28,31);4-9,12-14,22,27H,10-11H2,1-3H3,(H,26,30,33)(H,28,29,31);4-12,14H,13H2,1,3H3,(H,26,27,28);3-12,19H,1-2H3,(H2,23,24)(H,25,26).

What are the key properties of N-[4-[4-[(4-chlorophenyl)-(cyclobutylmethoxy)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[2-(dimethylamino)ethylamino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]pyridin-2-amine;N-[4-[4-[(4-chlorophenyl)-[(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate?

N-[4-[4-[(4-chlorophenyl)-(cyclobutylmethoxy)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[2-(dimethylamino)ethylamino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]pyridin-2-amine;N-[4-[4-[(4-chlorophenyl)-[(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate has a molecular weight of 2307.53 g/mol, XLogP of 26.44, 33 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(4-chlorophenyl)-(cyclobutylmethoxy)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[(4-chlorophenyl)-[2-(dimethylamino)ethylamino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]pyridin-2-amine;N-[4-[4-[(4-chlorophenyl)-[(1-methylazetidin-3-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;methyl N-[4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 160562547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).