5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide

C17H30N4O2S — CID 119531818

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide
SMILESCCCN(C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C1CCNC1
InChIInChI=1S/C17H30N4O2S/c1-2-9-21(12-7-8-18-10-12)15(22)6-4-3-5-14-16-13(11-24-14)19-17(23)20-16/h12-14,16,18H,2-11H2,1H3,(H2,19,20,23)/t12?,13-,14-,16-/m0/s1
InChIKeyTVVBNGKKKGEFGO-YIGWGJNQSA-N
MW354.52 g/mol
LogP1.31
Rot. Bonds8

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide (PubChem CID 119531818) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide
PubChem CID119531818
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide
SMILESCCCN(C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C1CCNC1
InChIInChI=1S/C17H30N4O2S/c1-2-9-21(12-7-8-18-10-12)15(22)6-4-3-5-14-16-13(11-24-14)19-17(23)20-16/h12-14,16,18H,2-11H2,1H3,(H2,19,20,23)/t12?,13-,14-,16-/m0/s1
InChIKeyTVVBNGKKKGEFGO-YIGWGJNQSA-N
XLogP1.31
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide with MolForge

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Related Compounds

2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid
CID 119204798
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methyl-N-[2-(methylamino)ethyl]pentanamide
CID 22942189
(3aR,4S,6aS)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571819
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;piperazine
CID 88707271
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571824
5-methoxy-N-propyl-N-pyrrolidin-3-ylpentanamide
CID 119531804
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110
N-piperidin-4-yl-N-propylhexanamide
CID 60807623
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
(3aS,6aR)-4-(6-methyl-5-oxoheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89043710

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide (CID 119531818) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide is CCCN(C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C1CCNC1.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide?
The InChIKey is TVVBNGKKKGEFGO-YIGWGJNQSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-2-9-21(12-7-8-18-10-12)15(22)6-4-3-5-14-16-13(11-24-14)19-17(23)20-16/h12-14,16,18H,2-11H2,1H3,(H2,19,20,23)/t12?,13-,14-,16-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide has a molecular weight of 354.52 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propyl-N-pyrrolidin-3-ylpentanamide is sourced from PubChem (CID 119531818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).