N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C16H28N4O5S — CID 178169151

About N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 178169151) has the molecular formula C16H28N4O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 178169151
• Molecular Formula: C16H28N4O5S
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.18
• IUPAC Name: N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCC(=O)NC(CO)CO
• InChI: InChI=1S/C16H28N4O5S/c21-7-10(8-22)18-14(24)5-6-17-13(23)4-2-1-3-12-15-11(9-26-12)19-16(25)20-15/h10-12,15,21-22H,1-9H2,(H,17,23)(H,18,24)(H2,19,20,25)
• InChIKey: ODILJDNATHWMIM-UHFFFAOYSA-N
• XLogP: -1.31
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	6
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-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 178169151) is N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is O=C(CCCCC1SCC2NC(=O)NC21)NCCC(=O)NC(CO)CO.

What is the InChIKey of N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is ODILJDNATHWMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O5S/c21-7-10(8-22)18-14(24)5-6-17-13(23)4-2-1-3-12-15-11(9-26-12)19-16(25)20-15/h10-12,15,21-22H,1-9H2,(H,17,23)(H,18,24)(H2,19,20,25).

What are the key properties of N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 388.49 g/mol, XLogP of -1.31, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 178169151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).