5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide

C15H29N3O2S — CID 143104149

IUPAC5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide
SMILESCCCCCNC(=O)CCCC[C@@H]1SCC2NC(O)NC21
InChIInChI=1S/C15H29N3O2S/c1-2-3-6-9-16-13(19)8-5-4-7-12-14-11(10-21-12)17-15(20)18-14/h11-12,14-15,17-18,20H,2-10H2,1H3,(H,16,19)/t11?,12-,14?,15?/m0/s1
InChIKeyNILMFSLFDZKUNB-QQDZIMHKSA-N
MW315.48 g/mol
LogP1.17
Rot. Bonds9

About 5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide

5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide (PubChem CID 143104149) has the molecular formula C15H29N3O2S and a molecular weight of 315.48 g/mol. Its IUPAC name is 5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide.

Molecular Properties

Compound Name5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide
PubChem CID143104149
Molecular FormulaC15H29N3O2S
Molecular Weight315.48 g/mol
Exact Mass315.20
IUPAC Name5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide
SMILESCCCCCNC(=O)CCCC[C@@H]1SCC2NC(O)NC21
InChIInChI=1S/C15H29N3O2S/c1-2-3-6-9-16-13(19)8-5-4-7-12-14-11(10-21-12)17-15(20)18-14/h11-12,14-15,17-18,20H,2-10H2,1H3,(H,16,19)/t11?,12-,14?,15?/m0/s1
InChIKeyNILMFSLFDZKUNB-QQDZIMHKSA-N
XLogP1.17
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]pentanamide
CID 98590386
methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate
CID 158821854
4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propylbutanamide
CID 59504913
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245
27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide
CID 54542564
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide?
The IUPAC name of 5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide (CID 143104149) is 5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide.
What is the SMILES notation for 5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide?
The canonical SMILES for 5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide is CCCCCNC(=O)CCCC[C@@H]1SCC2NC(O)NC21.
What is the InChIKey of 5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide?
The InChIKey is NILMFSLFDZKUNB-QQDZIMHKSA-N. The full InChI is InChI=1S/C15H29N3O2S/c1-2-3-6-9-16-13(19)8-5-4-7-12-14-11(10-21-12)17-15(20)18-14/h11-12,14-15,17-18,20H,2-10H2,1H3,(H,16,19)/t11?,12-,14?,15?/m0/s1.
What are the key properties of 5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide?
5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide has a molecular weight of 315.48 g/mol, XLogP of 1.17, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-pentylpentanamide is sourced from PubChem (CID 143104149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).