N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxan-4-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C34H39N7O4S — CID 140855705

About N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxan-4-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxan-4-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 140855705) has the molecular formula C34H39N7O4S and a molecular weight of 641.80 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxan-4-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxan-4-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• PubChem CID: 140855705
• Molecular Formula: C34H39N7O4S
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.28
• IUPAC Name: N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxan-4-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• SMILES: CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(-c3cnco3)s2)nc2cc(CNC3CCOCC3)ccc21
• InChI: InChI=1S/C34H39N7O4S/c1-34(2,3)16-23(17-35)32(43)40-12-4-5-25(40)20-41-27-7-6-22(18-37-24-10-13-44-14-11-24)15-26(27)38-33(41)39-31(42)30-9-8-29(46-30)28-19-36-21-45-28/h6-9,15-16,19,21,24-25,37H,4-5,10-14,18,20H2,1-3H3,(H,38,39,42)/t25-/m1/s1
• InChIKey: UNNMCIBTKKLFTD-RUZDIDTESA-N
• XLogP: 5.76
• TPSA: 138.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxan-4-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The IUPAC name of N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxan-4-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 140855705) is N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxan-4-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxan-4-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxan-4-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(-c3cnco3)s2)nc2cc(CNC3CCOCC3)ccc21.

What is the InChIKey of N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxan-4-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The InChIKey is UNNMCIBTKKLFTD-RUZDIDTESA-N. The full InChI is InChI=1S/C34H39N7O4S/c1-34(2,3)16-23(17-35)32(43)40-12-4-5-25(40)20-41-27-7-6-22(18-37-24-10-13-44-14-11-24)15-26(27)38-33(41)39-31(42)30-9-8-29(46-30)28-19-36-21-45-28/h6-9,15-16,19,21,24-25,37H,4-5,10-14,18,20H2,1-3H3,(H,38,39,42)/t25-/m1/s1.

What are the key properties of N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxan-4-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxan-4-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 641.80 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxan-4-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 140855705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).