1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone

C17H18F4N4O2S — CID 58242734

IUPAC1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone
SMILESCC(=O)c1csc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C17H18F4N4O2S/c1-9(26)12-8-28-17(22-12)10-2-4-24(5-3-10)14(27)7-25-13(16(20)21)6-11(23-25)15(18)19/h6,8,10,15-16H,2-5,7H2,1H3
InChIKeyOUDNIWANKPGPIJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.82
Rot. Bonds6

About 1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone

1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 58242734) has the molecular formula C17H18F4N4O2S and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone
PubChem CID58242734
Molecular FormulaC17H18F4N4O2S
Molecular Weight418.42 g/mol
Exact Mass418.11
IUPAC Name1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone
SMILESCC(=O)c1csc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C17H18F4N4O2S/c1-9(26)12-8-28-17(22-12)10-2-4-24(5-3-10)14(27)7-25-13(16(20)21)6-11(23-25)15(18)19/h6,8,10,15-16H,2-5,7H2,1H3
InChIKeyOUDNIWANKPGPIJ-UHFFFAOYSA-N
XLogP3.82
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-isopropyl-2-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 50962766
1-[3-(3,5-Dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 56779791
(2-Cyclopropyl-1,3-thiazol-4-yl)-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 56779825
(2,5-Dimethylpyrazol-3-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 56819387
[3-(3,5-Dimethylpyrazol-1-yl)piperidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 72044129
(1,5-Dimethylpyrazol-3-yl)-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 72145417
N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-2-propyl-1,3-thiazole-4-carboxamide
CID 72917099
2-[1-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl]-4-piperidinyl]-4-thiazolecarboxylic acid
CID 66601457
1-[4-(4-Amino-thiazol-2-yl)-piperidin-1-yl]-2-(5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 66956401
2-{1-[2-(5-Methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]-piperidin-4-yl}-thiazole-4-carboxylic acid hydroxyamide
CID 86703091
5-[(2-Isopropyl-1,3-thiazol-4-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile
CID 124204654
[(4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
CID 168452069

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone (CID 58242734) is 1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone is CC(=O)c1csc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1.
What is the InChIKey of 1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is OUDNIWANKPGPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O2S/c1-9(26)12-8-28-17(22-12)10-2-4-24(5-3-10)14(27)7-25-13(16(20)21)6-11(23-25)15(18)19/h6,8,10,15-16H,2-5,7H2,1H3.
What are the key properties of 1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 418.42 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 58242734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).