N-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide

C27H28N4OS — CID 162656678

IUPACN-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
SMILESCc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1cc(C(=O)NCC2CCCCC2)n[nH]1
InChIInChI=1S/C27H28N4OS/c1-18-25(23-16-24(31-30-23)26(32)28-17-19-8-4-2-5-9-19)33-27(29-18)22-14-12-21(13-15-22)20-10-6-3-7-11-20/h3,6-7,10-16,19H,2,4-5,8-9,17H2,1H3,(H,28,32)(H,30,31)
InChIKeyRRXFKYRYDYKQIR-UHFFFAOYSA-N
MW456.62 g/mol
LogP6.49
Rot. Bonds6

About N-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide

N-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide (PubChem CID 162656678) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
PubChem CID162656678
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC NameN-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
SMILESCc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1cc(C(=O)NCC2CCCCC2)n[nH]1
InChIInChI=1S/C27H28N4OS/c1-18-25(23-16-24(31-30-23)26(32)28-17-19-8-4-2-5-9-19)33-27(29-18)22-14-12-21(13-15-22)20-10-6-3-7-11-20/h3,6-7,10-16,19H,2,4-5,8-9,17H2,1H3,(H,28,32)(H,30,31)
InChIKeyRRXFKYRYDYKQIR-UHFFFAOYSA-N
XLogP6.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide (CID 162656678) is N-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide is Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1cc(C(=O)NCC2CCCCC2)n[nH]1.
What is the InChIKey of N-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is RRXFKYRYDYKQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-18-25(23-16-24(31-30-23)26(32)28-17-19-8-4-2-5-9-19)33-27(29-18)22-14-12-21(13-15-22)20-10-6-3-7-11-20/h3,6-7,10-16,19H,2,4-5,8-9,17H2,1H3,(H,28,32)(H,30,31).
What are the key properties of N-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
N-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 456.62 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 162656678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).