N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)-1-hydroxybutyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridine;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanol

C113H102Cl2F3N21O5S5 — CID 161344303

About N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)-1-hydroxybutyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridine;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanol

N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)-1-hydroxybutyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridine;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 161344303) has the molecular formula C113H102Cl2F3N21O5S5 and a molecular weight of 2122.44 g/mol. Its IUPAC name is N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)-1-hydroxybutyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridine;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

• Compound Name: N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)-1-hydroxybutyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridine;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanol
• PubChem CID: 161344303
• Molecular Formula: C113H102Cl2F3N21O5S5
• Molecular Weight: 2122.44 g/mol
• Exact Mass: 2119.63
• IUPAC Name: N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)-1-hydroxybutyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridine;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanol
• SMILES: CC(=O)Nc1cc(-c2cc(C(O)(CCCN(C)C)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.CC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CC(N(C)C)C3)c(-c3ncn[nH]3)s2)ccn1.Cc1ccc(C(O)c2cc(-c3ccncc3)sc2C2=NN=CC2)c(C)c1.OC(c1ccc(C(F)(F)F)cc1)c1cc(-c2ccncc2)sc1C1=NN=CC1.[C-]#[N+]c1c(-c2ccncc2)sc(C)c1Cc1ccc2ccccc2c1
• InChI: InChI=1S/C25H26ClN7OS.C25H27ClN6O2S.C22H16N2S.C21H19N3OS.C20H14F3N3OS/c1-15(34)30-22-10-17(8-9-27-22)21-11-20(24(35-21)25-28-14-29-31-25)23(16-4-6-18(26)7-5-16)33-12-19(13-33)32(2)3;1-16(33)30-22-13-17(9-11-27-22)21-14-20(23(35-21)24-28-15-29-31-24)25(34,10-4-12-32(2)3)18-5-7-19(26)8-6-18;1-15-20(14-16-7-8-17-5-3-4-6-19(17)13-16)21(23-2)22(25-15)18-9-11-24-12-10-18;1-13-3-4-16(14(2)11-13)20(25)17-12-19(15-5-8-22-9-6-15)26-21(17)18-7-10-23-24-18;21-20(22,23)14-3-1-13(2-4-14)18(27)15-11-17(12-5-8-24-9-6-12)28-19(15)16-7-10-25-26-16/h4-11,14,19,23H,12-13H2,1-3H3,(H,27,30,34)(H,28,29,31);5-9,11,13-15,34H,4,10,12H2,1-3H3,(H,27,30,33)(H,28,29,31);3-13H,14H2,1H3;3-6,8-12,20,25H,7H2,1-2H3;1-6,8-11,18,27H,7H2
• InChIKey: VNCATQWDHVLNON-UHFFFAOYSA-N
• XLogP: 25.52
• TPSA: 330.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2122.44
LogP ≤ 5	25.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

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)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)-1-hydroxybutyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridine;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanol?

The IUPAC name of N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)-1-hydroxybutyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridine;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanol (CID 161344303) is N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)-1-hydroxybutyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridine;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanol.

What is the SMILES notation for N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)-1-hydroxybutyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridine;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanol?

The canonical SMILES for N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)-1-hydroxybutyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridine;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanol is CC(=O)Nc1cc(-c2cc(C(O)(CCCN(C)C)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.CC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CC(N(C)C)C3)c(-c3ncn[nH]3)s2)ccn1.Cc1ccc(C(O)c2cc(-c3ccncc3)sc2C2=NN=CC2)c(C)c1.OC(c1ccc(C(F)(F)F)cc1)c1cc(-c2ccncc2)sc1C1=NN=CC1.[C-]#[N+]c1c(-c2ccncc2)sc(C)c1Cc1ccc2ccccc2c1.

What is the InChIKey of N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)-1-hydroxybutyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridine;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanol?

The InChIKey is VNCATQWDHVLNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7OS.C25H27ClN6O2S.C22H16N2S.C21H19N3OS.C20H14F3N3OS/c1-15(34)30-22-10-17(8-9-27-22)21-11-20(24(35-21)25-28-14-29-31-25)23(16-4-6-18(26)7-5-16)33-12-19(13-33)32(2)3;1-16(33)30-22-13-17(9-11-27-22)21-14-20(23(35-21)24-28-15-29-31-24)25(34,10-4-12-32(2)3)18-5-7-19(26)8-6-18;1-15-20(14-16-7-8-17-5-3-4-6-19(17)13-16)21(23-2)22(25-15)18-9-11-24-12-10-18;1-13-3-4-16(14(2)11-13)20(25)17-12-19(15-5-8-22-9-6-15)26-21(17)18-7-10-23-24-18;21-20(22,23)14-3-1-13(2-4-14)18(27)15-11-17(12-5-8-24-9-6-12)28-19(15)16-7-10-25-26-16/h4-11,14,19,23H,12-13H2,1-3H3,(H,27,30,34)(H,28,29,31);5-9,11,13-15,34H,4,10,12H2,1-3H3,(H,27,30,33)(H,28,29,31);3-13H,14H2,1H3;3-6,8-12,20,25H,7H2,1-2H3;1-6,8-11,18,27H,7H2.

What are the key properties of N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)-1-hydroxybutyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridine;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanol?

N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)-1-hydroxybutyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridine;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 2122.44 g/mol, XLogP of 25.52, 27 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)-1-hydroxybutyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[3-isocyano-5-methyl-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridine;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 161344303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).