N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide

C20H29N5O3S — CID 126753080

About N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide

N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide (PubChem CID 126753080) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide
• PubChem CID: 126753080
• Molecular Formula: C20H29N5O3S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.20
• IUPAC Name: N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide
• SMILES: NCc1ccccc1C(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C20H29N5O3S/c21-11-13-5-1-2-6-14(13)19(27)23-10-9-22-17(26)8-4-3-7-16-18-15(12-29-16)24-20(28)25-18/h1-2,5-6,15-16,18H,3-4,7-12,21H2,(H,22,26)(H,23,27)(H2,24,25,28)/t15-,16-,18-/m0/s1
• InChIKey: NZZFYPSDTCVRMV-BQFCYCMXSA-N
• XLogP: 0.72
• TPSA: 125.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	5
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 N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide?

The IUPAC name of N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide (CID 126753080) is N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide.

What is the SMILES notation for N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide?

The canonical SMILES for N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide is NCc1ccccc1C(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide?

The InChIKey is NZZFYPSDTCVRMV-BQFCYCMXSA-N. The full InChI is InChI=1S/C20H29N5O3S/c21-11-13-5-1-2-6-14(13)19(27)23-10-9-22-17(26)8-4-3-7-16-18-15(12-29-16)24-20(28)25-18/h1-2,5-6,15-16,18H,3-4,7-12,21H2,(H,22,26)(H,23,27)(H2,24,25,28)/t15-,16-,18-/m0/s1.

What are the key properties of N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide?

N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide has a molecular weight of 419.55 g/mol, XLogP of 0.72, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2-(aminomethyl)benzamide is sourced from PubChem (CID 126753080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).