5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide

C17H22BrN3O4S — CID 124721352

IUPAC5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide
SMILESCc1cc(Br)ccc1NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O
InChIInChI=1S/C17H22BrN3O4S/c1-10-8-11(18)6-7-12(10)19-15(22)5-3-2-4-14-16-13(9-26(14,24)25)20-17(23)21-16/h6-8,13-14,16H,2-5,9H2,1H3,(H,19,22)(H2,20,21,23)/t13-,14+,16-/m0/s1
InChIKeyABVDGHBWOQVZNM-LZWOXQAQSA-N
MW444.35 g/mol
LogP2.10
Rot. Bonds6

About 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide

5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide (PubChem CID 124721352) has the molecular formula C17H22BrN3O4S and a molecular weight of 444.35 g/mol. Its IUPAC name is 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide.

Molecular Properties

Compound Name5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide
PubChem CID124721352
Molecular FormulaC17H22BrN3O4S
Molecular Weight444.35 g/mol
Exact Mass443.05
IUPAC Name5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide
SMILESCc1cc(Br)ccc1NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O
InChIInChI=1S/C17H22BrN3O4S/c1-10-8-11(18)6-7-12(10)19-15(22)5-3-2-4-14-16-13(9-26(14,24)25)20-17(23)21-16/h6-8,13-14,16H,2-5,9H2,1H3,(H,19,22)(H2,20,21,23)/t13-,14+,16-/m0/s1
InChIKeyABVDGHBWOQVZNM-LZWOXQAQSA-N
XLogP2.10
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide?
The IUPAC name of 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide (CID 124721352) is 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide.
What is the SMILES notation for 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide?
The canonical SMILES for 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide is Cc1cc(Br)ccc1NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O.
What is the InChIKey of 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide?
The InChIKey is ABVDGHBWOQVZNM-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H22BrN3O4S/c1-10-8-11(18)6-7-12(10)19-15(22)5-3-2-4-14-16-13(9-26(14,24)25)20-17(23)21-16/h6-8,13-14,16H,2-5,9H2,1H3,(H,19,22)(H2,20,21,23)/t13-,14+,16-/m0/s1.
What are the key properties of 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide?
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide has a molecular weight of 444.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide is sourced from PubChem (CID 124721352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).