N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide

C15H27N3O2S — CID 177242331

IUPACN-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
SMILESCCCCNC(=O)CCCCC[C@H]1SCC2NC(=O)NC21
InChIInChI=1S/C15H27N3O2S/c1-2-3-9-16-13(19)8-6-4-5-7-12-14-11(10-21-12)17-15(20)18-14/h11-12,14H,2-10H2,1H3,(H,16,19)(H2,17,18,20)/t11?,12-,14?/m1/s1
InChIKeyPPTFXEBXWSCTQH-MBHSVXNSSA-N
MW313.47 g/mol
LogP2.02
Rot. Bonds9

About N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide

N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide (PubChem CID 177242331) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide.

Molecular Properties

Compound NameN-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
PubChem CID177242331
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC NameN-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
SMILESCCCCNC(=O)CCCCC[C@H]1SCC2NC(=O)NC21
InChIInChI=1S/C15H27N3O2S/c1-2-3-9-16-13(19)8-6-4-5-7-12-14-11(10-21-12)17-15(20)18-14/h11-12,14H,2-10H2,1H3,(H,16,19)(H2,17,18,20)/t11?,12-,14?/m1/s1
InChIKeyPPTFXEBXWSCTQH-MBHSVXNSSA-N
XLogP2.02
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', '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
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
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
6-[5-[(6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-sulfanylhexanamide
CID 146568429
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(3-sulfanylpropanoylamino)hexyl]pentanamide
CID 59979135
N-[3-(dimethylamino)propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 126553030
N-(3-methoxypropyl)-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144813621
5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-oxohexyl)pentanamide
CID 89011175
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

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide?
The IUPAC name of N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide (CID 177242331) is N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide.
What is the SMILES notation for N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide?
The canonical SMILES for N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide is CCCCNC(=O)CCCCC[C@H]1SCC2NC(=O)NC21.
What is the InChIKey of N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide?
The InChIKey is PPTFXEBXWSCTQH-MBHSVXNSSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-2-3-9-16-13(19)8-6-4-5-7-12-14-11(10-21-12)17-15(20)18-14/h11-12,14H,2-10H2,1H3,(H,16,19)(H2,17,18,20)/t11?,12-,14?/m1/s1.
What are the key properties of N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide?
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide has a molecular weight of 313.47 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide is sourced from PubChem (CID 177242331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).