N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide

C21H24N4O2S — CID 44590158

IUPACN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C21H24N4O2S/c1-15(26)8-4-2-7-11-17(25-21(27)19-13-22-14-28-19)20-23-12-18(24-20)16-9-5-3-6-10-16/h3,5-6,9-10,12-14,17H,2,4,7-8,11H2,1H3,(H,23,24)(H,25,27)/t17-/m0/s1
InChIKeyKJMYNXCUPUOUFZ-KRWDZBQOSA-N
MW396.52 g/mol
LogP4.54
Rot. Bonds10

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide (PubChem CID 44590158) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide
PubChem CID44590158
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C21H24N4O2S/c1-15(26)8-4-2-7-11-17(25-21(27)19-13-22-14-28-19)20-23-12-18(24-20)16-9-5-3-6-10-16/h3,5-6,9-10,12-14,17H,2,4,7-8,11H2,1H3,(H,23,24)(H,25,27)/t17-/m0/s1
InChIKeyKJMYNXCUPUOUFZ-KRWDZBQOSA-N
XLogP4.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide (CID 44590158) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide is CC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide?
The InChIKey is KJMYNXCUPUOUFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-15(26)8-4-2-7-11-17(25-21(27)19-13-22-14-28-19)20-23-12-18(24-20)16-9-5-3-6-10-16/h3,5-6,9-10,12-14,17H,2,4,7-8,11H2,1H3,(H,23,24)(H,25,27)/t17-/m0/s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 44590158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).