N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C31H32N6O3S — CID 126737534

About N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 126737534) has the molecular formula C31H32N6O3S and a molecular weight of 568.70 g/mol. Its IUPAC name is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• PubChem CID: 126737534
• Molecular Formula: C31H32N6O3S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.23
• IUPAC Name: N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)c1
• InChI: InChI=1S/C31H32N6O3S/c1-6-28(38)34-21-8-7-9-22(15-21)37-24-11-10-20(16-33-19(2)31(3,4)5)14-23(24)35-30(37)36-29(39)27-13-12-26(41-27)25-17-32-18-40-25/h6-15,17-19,33H,1,16H2,2-5H3,(H,34,38)(H,35,36,39)/t19-/m0/s1
• InChIKey: NURMJDRYQZYZDK-IBGZPJMESA-N
• XLogP: 6.64
• TPSA: 114.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 126737534) is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)c1.

What is the InChIKey of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The InChIKey is NURMJDRYQZYZDK-IBGZPJMESA-N. The full InChI is InChI=1S/C31H32N6O3S/c1-6-28(38)34-21-8-7-9-22(15-21)37-24-11-10-20(16-33-19(2)31(3,4)5)14-23(24)35-30(37)36-29(39)27-13-12-26(41-27)25-17-32-18-40-25/h6-15,17-19,33H,1,16H2,2-5H3,(H,34,38)(H,35,36,39)/t19-/m0/s1.

What are the key properties of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 126737534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).