N-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide

C18H30N4O5S — CID 153412688

About N-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide

N-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide (PubChem CID 153412688) has the molecular formula C18H30N4O5S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide
• PubChem CID: 153412688
• Molecular Formula: C18H30N4O5S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.19
• IUPAC Name: N-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide
• SMILES: CC(C)C(=O)CCNC(=O)CCOCCNC(=O)CC1SCC2NC(=O)NC21
• InChI: InChI=1S/C18H30N4O5S/c1-11(2)13(23)3-5-19-15(24)4-7-27-8-6-20-16(25)9-14-17-12(10-28-14)21-18(26)22-17/h11-12,14,17H,3-10H2,1-2H3,(H,19,24)(H,20,25)(H2,21,22,26)
• InChIKey: NLRIAGKHCUJJPE-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 125.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide?

The IUPAC name of N-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide (CID 153412688) is N-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide.

What is the SMILES notation for N-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide?

The canonical SMILES for N-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide is CC(C)C(=O)CCNC(=O)CCOCCNC(=O)CC1SCC2NC(=O)NC21.

What is the InChIKey of N-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide?

The InChIKey is NLRIAGKHCUJJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O5S/c1-11(2)13(23)3-5-19-15(24)4-7-27-8-6-20-16(25)9-14-17-12(10-28-14)21-18(26)22-17/h11-12,14,17H,3-10H2,1-2H3,(H,19,24)(H,20,25)(H2,21,22,26).

What are the key properties of N-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide?

N-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide has a molecular weight of 414.53 g/mol, XLogP of -0.20, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide is sourced from PubChem (CID 153412688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).