2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone

C22H25ClN4OS — CID 53045241

IUPAC2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1nn(-c2nc(-c3ccc(Cl)cc3)cs2)c(C)c1CC(=O)N1CCCCC1C
InChIInChI=1S/C22H25ClN4OS/c1-14-6-4-5-11-26(14)21(28)12-19-15(2)25-27(16(19)3)22-24-20(13-29-22)17-7-9-18(23)10-8-17/h7-10,13-14H,4-6,11-12H2,1-3H3
InChIKeyWUHXWBNRNBMBFW-UHFFFAOYSA-N
MW428.99 g/mol
LogP5.21
Rot. Bonds4

About 2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone

2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 53045241) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is 2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID53045241
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1nn(-c2nc(-c3ccc(Cl)cc3)cs2)c(C)c1CC(=O)N1CCCCC1C
InChIInChI=1S/C22H25ClN4OS/c1-14-6-4-5-11-26(14)21(28)12-19-15(2)25-27(16(19)3)22-24-20(13-29-22)17-7-9-18(23)10-8-17/h7-10,13-14H,4-6,11-12H2,1-3H3
InChIKeyWUHXWBNRNBMBFW-UHFFFAOYSA-N
XLogP5.21
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone (CID 53045241) is 2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone is Cc1nn(-c2nc(-c3ccc(Cl)cc3)cs2)c(C)c1CC(=O)N1CCCCC1C.
What is the InChIKey of 2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is WUHXWBNRNBMBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-14-6-4-5-11-26(14)21(28)12-19-15(2)25-27(16(19)3)22-24-20(13-29-22)17-7-9-18(23)10-8-17/h7-10,13-14H,4-6,11-12H2,1-3H3.
What are the key properties of 2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 428.99 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 53045241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).