1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

C18H19F2N3O2S — CID 110368119

IUPAC1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(CC(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)s1
InChIInChI=1S/C18H19F2N3O2S/c1-11-16(26-12(2)21-11)10-17(24)22-5-7-23(8-6-22)18(25)13-3-4-14(19)15(20)9-13/h3-4,9H,5-8,10H2,1-2H3
InChIKeyLXAXHVWLLSZAAE-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.57
Rot. Bonds3

About 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone (PubChem CID 110368119) has the molecular formula C18H19F2N3O2S and a molecular weight of 379.43 g/mol. Its IUPAC name is 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
PubChem CID110368119
Molecular FormulaC18H19F2N3O2S
Molecular Weight379.43 g/mol
Exact Mass379.12
IUPAC Name1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(CC(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)s1
InChIInChI=1S/C18H19F2N3O2S/c1-11-16(26-12(2)21-11)10-17(24)22-5-7-23(8-6-22)18(25)13-3-4-14(19)15(20)9-13/h3-4,9H,5-8,10H2,1-2H3
InChIKeyLXAXHVWLLSZAAE-UHFFFAOYSA-N
XLogP2.57
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 110368094
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 55586596
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 70780037
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110815207
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110368132
1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 110798963
(3,4-difluorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]methanone
CID 55586065
4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde
CID 110328771
2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 46399691
4-(3,4-difluorobenzoyl)-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110810845
(3,4-difluorophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
CID 90506426
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one
CID 110346847

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone (CID 110368119) is 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone is Cc1nc(C)c(CC(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)s1.
What is the InChIKey of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The InChIKey is LXAXHVWLLSZAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2S/c1-11-16(26-12(2)21-11)10-17(24)22-5-7-23(8-6-22)18(25)13-3-4-14(19)15(20)9-13/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone has a molecular weight of 379.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 110368119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).