(3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide

C24H42N6O3S2 — CID 159671201

IUPAC(3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.NCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C14H23N3O2S.C10H19N3OS/c1-9(2)13(18)15-7-5-3-4-6-11-12-10(8-20-11)16-14(19)17-12;11-5-3-1-2-4-8-9-7(6-15-8)12-10(14)13-9/h10-12H,1,3-8H2,2H3,(H,15,18)(H2,16,17,19);7-9H,1-6,11H2,(H2,12,13,14)/t10-,11-,12-;7-,8-,9-/m00/s1
InChIKeyMUACRGTUCCSCQV-YLRDFGTKSA-N
MW526.77 g/mol
LogP2.08
Rot. Bonds12

About (3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide

(3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide (PubChem CID 159671201) has the molecular formula C24H42N6O3S2 and a molecular weight of 526.77 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide
PubChem CID159671201
Molecular FormulaC24H42N6O3S2
Molecular Weight526.77 g/mol
Exact Mass526.28
IUPAC Name(3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.NCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C14H23N3O2S.C10H19N3OS/c1-9(2)13(18)15-7-5-3-4-6-11-12-10(8-20-11)16-14(19)17-12;11-5-3-1-2-4-8-9-7(6-15-8)12-10(14)13-9/h10-12H,1,3-8H2,2H3,(H,15,18)(H2,16,17,19);7-9H,1-6,11H2,(H2,12,13,14)/t10-,11-,12-;7-,8-,9-/m00/s1
InChIKeyMUACRGTUCCSCQV-YLRDFGTKSA-N
XLogP2.08
TPSA137.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 52.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide?
The IUPAC name of (3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide (CID 159671201) is (3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide.
What is the SMILES notation for (3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide?
The canonical SMILES for (3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.NCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of (3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide?
The InChIKey is MUACRGTUCCSCQV-YLRDFGTKSA-N. The full InChI is InChI=1S/C14H23N3O2S.C10H19N3OS/c1-9(2)13(18)15-7-5-3-4-6-11-12-10(8-20-11)16-14(19)17-12;11-5-3-1-2-4-8-9-7(6-15-8)12-10(14)13-9/h10-12H,1,3-8H2,2H3,(H,15,18)(H2,16,17,19);7-9H,1-6,11H2,(H2,12,13,14)/t10-,11-,12-;7-,8-,9-/m00/s1.
What are the key properties of (3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide?
(3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide has a molecular weight of 526.77 g/mol, XLogP of 2.08, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide is sourced from PubChem (CID 159671201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).