1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide

C23H22N4OS — CID 17039148

IUPAC1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide
SMILESO=C(NC1CCCCC1)c1cc(-c2ccccc2)n(-c2nc3ccccc3s2)n1
InChIInChI=1S/C23H22N4OS/c28-22(24-17-11-5-2-6-12-17)19-15-20(16-9-3-1-4-10-16)27(26-19)23-25-18-13-7-8-14-21(18)29-23/h1,3-4,7-10,13-15,17H,2,5-6,11-12H2,(H,24,28)
InChIKeyXITVDKIXXBQGIP-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.21
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide

1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide (PubChem CID 17039148) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide
PubChem CID17039148
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide
SMILESO=C(NC1CCCCC1)c1cc(-c2ccccc2)n(-c2nc3ccccc3s2)n1
InChIInChI=1S/C23H22N4OS/c28-22(24-17-11-5-2-6-12-17)19-15-20(16-9-3-1-4-10-16)27(26-19)23-25-18-13-7-8-14-21(18)29-23/h1,3-4,7-10,13-15,17H,2,5-6,11-12H2,(H,24,28)
InChIKeyXITVDKIXXBQGIP-UHFFFAOYSA-N
XLogP5.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(1H-pyrazol-1-yl)benzamide
CID 118034890
N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(1H-pyrazol-1-yl)benzamide
CID 118025684
5-Fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 122438665
N-[(1S,2S)-2-[(5-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 122438724
N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]benzamide
CID 16310978
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2789377
5-amino-N-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89768704
N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 118034879
US11660293, Example 61
CID 137527030
N-[(1S,2S)-2-[(1,3-Benzothiazol-2-yl)amino]cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 122438916
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide
CID 2096351
N-(1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide
CID 2118565

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide (CID 17039148) is 1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide is O=C(NC1CCCCC1)c1cc(-c2ccccc2)n(-c2nc3ccccc3s2)n1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide?
The InChIKey is XITVDKIXXBQGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c28-22(24-17-11-5-2-6-12-17)19-15-20(16-9-3-1-4-10-16)27(26-19)23-25-18-13-7-8-14-21(18)29-23/h1,3-4,7-10,13-15,17H,2,5-6,11-12H2,(H,24,28).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide?
1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-cyclohexyl-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 17039148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).