2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-(2-methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C20H30N4OS — CID 118257967

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-(2-methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCCC(C)Cc1csc(C2CCN(C(=O)Cn3nc(C)cc3C)CC2)n1
InChIInChI=1S/C20H30N4OS/c1-5-14(2)10-18-13-26-20(21-18)17-6-8-23(9-7-17)19(25)12-24-16(4)11-15(3)22-24/h11,13-14,17H,5-10,12H2,1-4H3
InChIKeyBLDXRBMWPVLWLP-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.95
Rot. Bonds6

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

2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-(2-methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 118257967) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-(2-methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-(2-methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID118257967
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-(2-methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCCC(C)Cc1csc(C2CCN(C(=O)Cn3nc(C)cc3C)CC2)n1
InChIInChI=1S/C20H30N4OS/c1-5-14(2)10-18-13-26-20(21-18)17-6-8-23(9-7-17)19(25)12-24-16(4)11-15(3)22-24/h11,13-14,17H,5-10,12H2,1-4H3
InChIKeyBLDXRBMWPVLWLP-UHFFFAOYSA-N
XLogP3.95
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-(2-methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-(2-methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 118257967) is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-(2-methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-(2-methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-(2-methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is CCC(C)Cc1csc(C2CCN(C(=O)Cn3nc(C)cc3C)CC2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-(2-methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is BLDXRBMWPVLWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-5-14(2)10-18-13-26-20(21-18)17-6-8-23(9-7-17)19(25)12-24-16(4)11-15(3)22-24/h11,13-14,17H,5-10,12H2,1-4H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-(2-methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-(2-methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 374.55 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-(2-methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118257967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).