N-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide

C27H28N4OS — CID 162644035

IUPACN-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2ccc(-c3nc(C)c(-c4cc(C(=O)NC5CCCCC5)n[nH]4)s3)cc2)cc1
InChIInChI=1S/C27H28N4OS/c1-17-8-10-19(11-9-17)20-12-14-21(15-13-20)27-28-18(2)25(33-27)23-16-24(31-30-23)26(32)29-22-6-4-3-5-7-22/h8-16,22H,3-7H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyNQDXVCWABPZZOF-UHFFFAOYSA-N
MW456.62 g/mol
LogP6.55
Rot. Bonds5

About N-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide

N-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide (PubChem CID 162644035) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is N-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
PubChem CID162644035
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC NameN-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2ccc(-c3nc(C)c(-c4cc(C(=O)NC5CCCCC5)n[nH]4)s3)cc2)cc1
InChIInChI=1S/C27H28N4OS/c1-17-8-10-19(11-9-17)20-12-14-21(15-13-20)27-28-18(2)25(33-27)23-16-24(31-30-23)26(32)29-22-6-4-3-5-7-22/h8-16,22H,3-7H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyNQDXVCWABPZZOF-UHFFFAOYSA-N
XLogP6.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide (CID 162644035) is N-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide is Cc1ccc(-c2ccc(-c3nc(C)c(-c4cc(C(=O)NC5CCCCC5)n[nH]4)s3)cc2)cc1.
What is the InChIKey of N-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is NQDXVCWABPZZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-17-8-10-19(11-9-17)20-12-14-21(15-13-20)27-28-18(2)25(33-27)23-16-24(31-30-23)26(32)29-22-6-4-3-5-7-22/h8-16,22H,3-7H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of N-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
N-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 456.62 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 162644035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).