1-[4-[4-[(R)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(3,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;methyl N-[4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinolin-4-ylmethanol

C₉₄H₇₇ClN₁₆O₅S₄ — CID 159210782

About 1-[4-[4-[(R)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(3,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;methyl N-[4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinolin-4-ylmethanol

1-[4-[4-[(R)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(3,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;methyl N-[4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinolin-4-ylmethanol (PubChem CID 159210782) has the molecular formula C₉₄H₇₇ClN₁₆O₅S₄ and a molecular weight of 1674.48 g/mol. Its IUPAC name is 1-[4-[4-[(R)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(3,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;methyl N-[4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: 1-[4-[4-[(R)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(3,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;methyl N-[4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinolin-4-ylmethanol
• PubChem CID: 159210782
• Molecular Formula: C₉₄H₇₇ClN₁₆O₅S₄
• Molecular Weight: 1674.48 g/mol
• Exact Mass: 1672.48
• IUPAC Name: 1-[4-[4-[(R)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(3,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;methyl N-[4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinolin-4-ylmethanol
• SMILES: CC(=O)Cc1cc(-c2cc([C@@H](c3ccc(Cl)cc3)N3CCC3)c(-c3ncc[nH]3)s2)ccn1.Cc1ccc(C(O)c2cc(-c3ccncc3)sc2C2=NN=CC2)cc1C.OC(c1cc(-c2ccncc2)sc1C1=NN=CC1)c1ccnc2ccccc12.[C-]#[N+]c1c(-c2ccnc(NC(=O)OC)c2)sc(-c2ncc[nH]2)c1Cc1ccc2ccccc2c1
• InChI: InChI=1S/C26H19N5O2S.C25H23ClN4OS.C22H16N4OS.C21H19N3OS/c1-27-22-20(14-16-7-8-17-5-3-4-6-18(17)13-16)24(25-29-11-12-30-25)34-23(22)19-9-10-28-21(15-19)31-26(32)33-2;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;27-21(16-7-11-24-18-4-2-1-3-15(16)18)17-13-20(14-5-9-23-10-6-14)28-22(17)19-8-12-25-26-19;1-13-3-4-16(11-14(13)2)20(25)17-12-19(15-5-8-22-9-6-15)26-21(17)18-7-10-23-24-18/h3-13,15H,14H2,2H3,(H,29,30)(H,28,31,32);3-10,14-15,23H,2,11-13H2,1H3,(H,28,29);1-7,9-13,21,27H,8H2;3-6,8-12,20,25H,7H2,1-2H3/t;23-;;/m.1../s1
• InChIKey: KQLVAAKNDPYELP-RLGAXSCLSA-N
• XLogP: 21.76
• TPSA: 274.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.48
LogP ≤ 5	21.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(R)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(3,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;methyl N-[4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinolin-4-ylmethanol?

The IUPAC name of 1-[4-[4-[(R)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(3,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;methyl N-[4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinolin-4-ylmethanol (CID 159210782) is 1-[4-[4-[(R)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(3,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;methyl N-[4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinolin-4-ylmethanol.

What is the SMILES notation for 1-[4-[4-[(R)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(3,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;methyl N-[4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinolin-4-ylmethanol?

The canonical SMILES for 1-[4-[4-[(R)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(3,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;methyl N-[4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinolin-4-ylmethanol is CC(=O)Cc1cc(-c2cc([C@@H](c3ccc(Cl)cc3)N3CCC3)c(-c3ncc[nH]3)s2)ccn1.Cc1ccc(C(O)c2cc(-c3ccncc3)sc2C2=NN=CC2)cc1C.OC(c1cc(-c2ccncc2)sc1C1=NN=CC1)c1ccnc2ccccc12.[C-]#[N+]c1c(-c2ccnc(NC(=O)OC)c2)sc(-c2ncc[nH]2)c1Cc1ccc2ccccc2c1.

What is the InChIKey of 1-[4-[4-[(R)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(3,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;methyl N-[4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinolin-4-ylmethanol?

The InChIKey is KQLVAAKNDPYELP-RLGAXSCLSA-N. The full InChI is InChI=1S/C26H19N5O2S.C25H23ClN4OS.C22H16N4OS.C21H19N3OS/c1-27-22-20(14-16-7-8-17-5-3-4-6-18(17)13-16)24(25-29-11-12-30-25)34-23(22)19-9-10-28-21(15-19)31-26(32)33-2;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;27-21(16-7-11-24-18-4-2-1-3-15(16)18)17-13-20(14-5-9-23-10-6-14)28-22(17)19-8-12-25-26-19;1-13-3-4-16(11-14(13)2)20(25)17-12-19(15-5-8-22-9-6-15)26-21(17)18-7-10-23-24-18/h3-13,15H,14H2,2H3,(H,29,30)(H,28,31,32);3-10,14-15,23H,2,11-13H2,1H3,(H,28,29);1-7,9-13,21,27H,8H2;3-6,8-12,20,25H,7H2,1-2H3/t;23-;;/m.1../s1.

What are the key properties of 1-[4-[4-[(R)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(3,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;methyl N-[4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinolin-4-ylmethanol?

1-[4-[4-[(R)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(3,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;methyl N-[4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinolin-4-ylmethanol has a molecular weight of 1674.48 g/mol, XLogP of 21.76, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(R)-azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(3,4-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;methyl N-[4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]-2-pyridinyl]carbamate;[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 159210782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159210782 — identifiers, structure, computed properties (public domain)

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