N-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

C17H22N2OS — CID 9123860

IUPACN-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCCCCCCNC(=O)c1sc(-c2ccccc2)nc1C
InChIInChI=1S/C17H22N2OS/c1-3-4-5-9-12-18-16(20)15-13(2)19-17(21-15)14-10-7-6-8-11-14/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,18,20)
InChIKeyAEAGKFJKVJLNEL-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.43
Rot. Bonds7

About N-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

N-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 9123860) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID9123860
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCCCCCCNC(=O)c1sc(-c2ccccc2)nc1C
InChIInChI=1S/C17H22N2OS/c1-3-4-5-9-12-18-16(20)15-13(2)19-17(21-15)14-10-7-6-8-11-14/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,18,20)
InChIKeyAEAGKFJKVJLNEL-UHFFFAOYSA-N
XLogP4.43
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (CID 9123860) is N-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is CCCCCCNC(=O)c1sc(-c2ccccc2)nc1C.
What is the InChIKey of N-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is AEAGKFJKVJLNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-3-4-5-9-12-18-16(20)15-13(2)19-17(21-15)14-10-7-6-8-11-14/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,18,20).
What are the key properties of N-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
N-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 302.44 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 9123860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).