N-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide

C23H27N5O3S — CID 162646379

IUPACN-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide
SMILESCCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(N)=O
InChIInChI=1S/C23H27N5O3S/c1-2-16(29)11-7-4-8-12-17(26-23(31)18-13-25-14-32-18)19-20(21(24)30)28-22(27-19)15-9-5-3-6-10-15/h3,5-6,9-10,13-14,17H,2,4,7-8,11-12H2,1H3,(H2,24,30)(H,26,31)(H,27,28)
InChIKeyIWHILOQIJOWDKF-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.03
Rot. Bonds12

About N-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide

N-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide (PubChem CID 162646379) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide
PubChem CID162646379
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide
SMILESCCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(N)=O
InChIInChI=1S/C23H27N5O3S/c1-2-16(29)11-7-4-8-12-17(26-23(31)18-13-25-14-32-18)19-20(21(24)30)28-22(27-19)15-9-5-3-6-10-15/h3,5-6,9-10,13-14,17H,2,4,7-8,11-12H2,1H3,(H2,24,30)(H,26,31)(H,27,28)
InChIKeyIWHILOQIJOWDKF-UHFFFAOYSA-N
XLogP4.03
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide (CID 162646379) is N-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide is CCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(N)=O.
What is the InChIKey of N-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide?
The InChIKey is IWHILOQIJOWDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-2-16(29)11-7-4-8-12-17(26-23(31)18-13-25-14-32-18)19-20(21(24)30)28-22(27-19)15-9-5-3-6-10-15/h3,5-6,9-10,13-14,17H,2,4,7-8,11-12H2,1H3,(H2,24,30)(H,26,31)(H,27,28).
What are the key properties of N-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide?
N-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162646379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).