5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one

C32H33N3O3S — CID 167539768

About 5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one

5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one (PubChem CID 167539768) has the molecular formula C32H33N3O3S and a molecular weight of 539.70 g/mol. Its IUPAC name is 5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: 5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one
• PubChem CID: 167539768
• Molecular Formula: C32H33N3O3S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.22
• IUPAC Name: 5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one
• SMILES: C=CC(=O)CCc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1
• InChI: InChI=1S/C32H33N3O3S/c1-3-24(36)12-13-25-14-16-31(39-25)30(38)19-21-8-7-9-23(18-21)35-28-15-11-22(29(37)4-2)20-27(28)34-32(35)26-10-5-6-17-33-26/h3,5-6,10-11,14-17,20-21,23H,1,4,7-9,12-13,18-19H2,2H3/t21-,23+/m0/s1
• InChIKey: NCXGMXVAYCZUGU-JTHBVZDNSA-N
• XLogP: 7.44
• TPSA: 81.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one?

The IUPAC name of 5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one (CID 167539768) is 5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one.

What is the SMILES notation for 5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one?

The canonical SMILES for 5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one is C=CC(=O)CCc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.

What is the InChIKey of 5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one?

The InChIKey is NCXGMXVAYCZUGU-JTHBVZDNSA-N. The full InChI is InChI=1S/C32H33N3O3S/c1-3-24(36)12-13-25-14-16-31(39-25)30(38)19-21-8-7-9-23(18-21)35-28-15-11-22(29(37)4-2)20-27(28)34-32(35)26-10-5-6-17-33-26/h3,5-6,10-11,14-17,20-21,23H,1,4,7-9,12-13,18-19H2,2H3/t21-,23+/m0/s1.

What are the key properties of 5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one?

5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one has a molecular weight of 539.70 g/mol, XLogP of 7.44, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one is sourced from PubChem (CID 167539768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).