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

C33H37N7O4S — CID 140758909

About N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxolan-3-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-[(oxolan-3-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 140758909) has the molecular formula C33H37N7O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxolan-3-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-[(oxolan-3-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• PubChem CID: 140758909
• Molecular Formula: C33H37N7O4S
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.26
• IUPAC Name: N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxolan-3-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(CNC3CCOC3)ccc21
• InChI: InChI=1S/C33H37N7O4S/c1-33(2,3)14-22(15-34)31(42)39-11-4-5-24(39)18-40-26-7-6-21(16-36-23-10-12-43-19-23)13-25(26)37-32(40)38-30(41)29-9-8-28(45-29)27-17-35-20-44-27/h6-9,13-14,17,20,23-24,36H,4-5,10-12,16,18-19H2,1-3H3,(H,37,38,41)/t23?,24-/m1/s1
• InChIKey: UHLHWQGHCXGAAF-XMMISQBUSA-N
• XLogP: 5.37
• TPSA: 138.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	5.37
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-[(oxolan-3-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-[(oxolan-3-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 140758909) is N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxolan-3-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-[(oxolan-3-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-[(oxolan-3-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(CNC3CCOC3)ccc21.

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

The InChIKey is UHLHWQGHCXGAAF-XMMISQBUSA-N. The full InChI is InChI=1S/C33H37N7O4S/c1-33(2,3)14-22(15-34)31(42)39-11-4-5-24(39)18-40-26-7-6-21(16-36-23-10-12-43-19-23)13-25(26)37-32(40)38-30(41)29-9-8-28(45-29)27-17-35-20-44-27/h6-9,13-14,17,20,23-24,36H,4-5,10-12,16,18-19H2,1-3H3,(H,37,38,41)/t23?,24-/m1/s1.

What are the key properties of N-[1-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(oxolan-3-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-[(oxolan-3-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 627.77 g/mol, XLogP of 5.37, 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-[(oxolan-3-ylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 140758909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).