(3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C19H24BrN5OS — CID 134136470

IUPAC(3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N[C@H]2[C@H](CS[C@H]2CCCCCc2cn(Cc3ccccc3Br)nn2)N1
InChIInChI=1S/C19H24BrN5OS/c20-15-8-5-4-6-13(15)10-25-11-14(23-24-25)7-2-1-3-9-17-18-16(12-27-17)21-19(26)22-18/h4-6,8,11,16-18H,1-3,7,9-10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1
InChIKeyQWMOONBLHSQIMF-BZSNNMDCSA-N
MW450.41 g/mol
LogP3.36
Rot. Bonds8

About (3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 134136470) has the molecular formula C19H24BrN5OS and a molecular weight of 450.41 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID134136470
Molecular FormulaC19H24BrN5OS
Molecular Weight450.41 g/mol
Exact Mass449.09
IUPAC Name(3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N[C@H]2[C@H](CS[C@H]2CCCCCc2cn(Cc3ccccc3Br)nn2)N1
InChIInChI=1S/C19H24BrN5OS/c20-15-8-5-4-6-13(15)10-25-11-14(23-24-25)7-2-1-3-9-17-18-16(12-27-17)21-19(26)22-18/h4-6,8,11,16-18H,1-3,7,9-10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1
InChIKeyQWMOONBLHSQIMF-BZSNNMDCSA-N
XLogP3.36
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 134136470) is (3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is O=C1N[C@H]2[C@H](CS[C@H]2CCCCCc2cn(Cc3ccccc3Br)nn2)N1.
What is the InChIKey of (3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is QWMOONBLHSQIMF-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H24BrN5OS/c20-15-8-5-4-6-13(15)10-25-11-14(23-24-25)7-2-1-3-9-17-18-16(12-27-17)21-19(26)22-18/h4-6,8,11,16-18H,1-3,7,9-10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 450.41 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-[5-[1-[(2-bromophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 134136470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).