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

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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).