[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone

C26H25ClN4OS — CID 69373823

IUPAC[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone
SMILESCn1cc(-c2ccc(Cl)cc2)c(C(=O)N2CCCCC2Cc2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C26H25ClN4OS/c1-30-16-22(18-10-12-20(27)13-11-18)25(29-30)26(32)31-14-6-5-9-21(31)15-24-28-23(17-33-24)19-7-3-2-4-8-19/h2-4,7-8,10-13,16-17,21H,5-6,9,14-15H2,1H3
InChIKeyHRRJGQCLWBGTBA-UHFFFAOYSA-N
MW477.03 g/mol
LogP6.10
Rot. Bonds5

About [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone

[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone (PubChem CID 69373823) has the molecular formula C26H25ClN4OS and a molecular weight of 477.03 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone
PubChem CID69373823
Molecular FormulaC26H25ClN4OS
Molecular Weight477.03 g/mol
Exact Mass476.14
IUPAC Name[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone
SMILESCn1cc(-c2ccc(Cl)cc2)c(C(=O)N2CCCCC2Cc2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C26H25ClN4OS/c1-30-16-22(18-10-12-20(27)13-11-18)25(29-30)26(32)31-14-6-5-9-21(31)15-24-28-23(17-33-24)19-7-3-2-4-8-19/h2-4,7-8,10-13,16-17,21H,5-6,9,14-15H2,1H3
InChIKeyHRRJGQCLWBGTBA-UHFFFAOYSA-N
XLogP6.10
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone (CID 69373823) is [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone is Cn1cc(-c2ccc(Cl)cc2)c(C(=O)N2CCCCC2Cc2nc(-c3ccccc3)cs2)n1.
What is the InChIKey of [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is HRRJGQCLWBGTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4OS/c1-30-16-22(18-10-12-20(27)13-11-18)25(29-30)26(32)31-14-6-5-9-21(31)15-24-28-23(17-33-24)19-7-3-2-4-8-19/h2-4,7-8,10-13,16-17,21H,5-6,9,14-15H2,1H3.
What are the key properties of [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone?
[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 477.03 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 69373823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).