(3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C27H36N4O4S — CID 74228885

About (3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 74228885) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 74228885
• Molecular Formula: C27H36N4O4S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.25
• IUPAC Name: (3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
• SMILES: CC(=O)c1ccc(C(=O)N2CCC3(CCN(C(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)C3)CC2)cc1
• InChI: InChI=1S/C27H36N4O4S/c1-18(32)19-6-8-20(9-7-19)25(34)30-13-10-27(11-14-30)12-15-31(17-27)23(33)5-3-2-4-22-24-21(16-36-22)28-26(35)29-24/h6-9,21-22,24H,2-5,10-17H2,1H3,(H2,28,29,35)/t21-,22-,24-/m0/s1
• InChIKey: WESKCJNRAWBHTH-FIXSFTCYSA-N
• XLogP: 3.07
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of (3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 74228885) is (3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

What is the SMILES notation for (3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

The canonical SMILES for (3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is CC(=O)c1ccc(C(=O)N2CCC3(CCN(C(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)C3)CC2)cc1.

What is the InChIKey of (3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

The InChIKey is WESKCJNRAWBHTH-FIXSFTCYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-18(32)19-6-8-20(9-7-19)25(34)30-13-10-27(11-14-30)12-15-31(17-27)23(33)5-3-2-4-22-24-21(16-36-22)28-26(35)29-24/h6-9,21-22,24H,2-5,10-17H2,1H3,(H2,28,29,35)/t21-,22-,24-/m0/s1.

What are the key properties of (3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

(3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 512.68 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 74228885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).