5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-amino-1-oxopentan-1-amine oxide

C10H18N4O3S — CID 141474253

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-amino-1-oxopentan-1-amine oxide
SMILESN[NH+]([O-])C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C10H18N4O3S/c11-14(17)8(15)4-2-1-3-7-9-6(5-18-7)12-10(16)13-9/h6-7,9,14H,1-5,11H2,(H2,12,13,16)/t6-,7-,9-/m0/s1
InChIKeyOOYMDSUZAOGUBT-ZKWXMUAHSA-N
MW274.35 g/mol
LogP-1.50
Rot. Bonds5

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-amino-1-oxopentan-1-amine oxide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-amino-1-oxopentan-1-amine oxide (PubChem CID 141474253) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 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-amino-1-oxopentan-1-amine oxide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-amino-1-oxopentan-1-amine oxide
PubChem CID141474253
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-amino-1-oxopentan-1-amine oxide
SMILESN[NH+]([O-])C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C10H18N4O3S/c11-14(17)8(15)4-2-1-3-7-9-6(5-18-7)12-10(16)13-9/h6-7,9,14H,1-5,11H2,(H2,12,13,16)/t6-,7-,9-/m0/s1
InChIKeyOOYMDSUZAOGUBT-ZKWXMUAHSA-N
XLogP-1.50
TPSA111.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 20848890
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+)
CID 173293883
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
4-(6-amino-5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 149408330
S-amino 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanethioate
CID 118335150
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
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-aminoacetic acid
CID 135305544

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-amino-1-oxopentan-1-amine oxide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-amino-1-oxopentan-1-amine oxide (CID 141474253) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-amino-1-oxopentan-1-amine oxide.
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-amino-1-oxopentan-1-amine oxide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-amino-1-oxopentan-1-amine oxide is N[NH+]([O-])C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
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-amino-1-oxopentan-1-amine oxide?
The InChIKey is OOYMDSUZAOGUBT-ZKWXMUAHSA-N. The full InChI is InChI=1S/C10H18N4O3S/c11-14(17)8(15)4-2-1-3-7-9-6(5-18-7)12-10(16)13-9/h6-7,9,14H,1-5,11H2,(H2,12,13,16)/t6-,7-,9-/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-amino-1-oxopentan-1-amine oxide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-amino-1-oxopentan-1-amine oxide has a molecular weight of 274.35 g/mol, XLogP of -1.50, 5 rotatable bonds, 4 hydrogen bond donors, and 5 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-amino-1-oxopentan-1-amine oxide is sourced from PubChem (CID 141474253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).