2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide

C10H17N3O2S — CID 87805366

IUPAC2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
SMILESCCCC(C(N)=O)[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C10H17N3O2S/c1-2-3-5(9(11)14)8-7-6(4-16-8)12-10(15)13-7/h5-8H,2-4H2,1H3,(H2,11,14)(H2,12,13,15)/t5?,6-,7-,8-/m0/s1
InChIKeyABNFRKKHEZWYLR-DWQAGKKUSA-N
MW243.33 g/mol
LogP0.05
Rot. Bonds4

About 2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide

2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide (PubChem CID 87805366) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide.

Molecular Properties

Compound Name2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
PubChem CID87805366
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
SMILESCCCC(C(N)=O)[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C10H17N3O2S/c1-2-3-5(9(11)14)8-7-6(4-16-8)12-10(15)13-7/h5-8H,2-4H2,1H3,(H2,11,14)(H2,12,13,15)/t5?,6-,7-,8-/m0/s1
InChIKeyABNFRKKHEZWYLR-DWQAGKKUSA-N
XLogP0.05
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 89266487
(3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 134331944
(4S)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 155307750
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
ethoxy-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]phosphinic acid
CID 100972551
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide
CID 131724269
methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate
CID 101178922
(3aR,4S,6aS)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571819
(3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane
CID 157349030
4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571824
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid
CID 91271809

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?
The IUPAC name of 2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide (CID 87805366) is 2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide.
What is the SMILES notation for 2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?
The canonical SMILES for 2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide is CCCC(C(N)=O)[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of 2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?
The InChIKey is ABNFRKKHEZWYLR-DWQAGKKUSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-2-3-5(9(11)14)8-7-6(4-16-8)12-10(15)13-7/h5-8H,2-4H2,1H3,(H2,11,14)(H2,12,13,15)/t5?,6-,7-,8-/m0/s1.
What are the key properties of 2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?
2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide has a molecular weight of 243.33 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide is sourced from PubChem (CID 87805366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).