[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

C17H15Cl2FN2O2S — CID 52719292

IUPAC[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3cc(F)c(Cl)cc3Cl)CC2)s1
InChIInChI=1S/C17H15Cl2FN2O2S/c1-10-2-3-15(25-10)17(24)22-6-4-21(5-7-22)16(23)11-8-14(20)13(19)9-12(11)18/h2-3,8-9H,4-7H2,1H3
InChIKeyNDQNDHQYZGGMQA-UHFFFAOYSA-N
MW401.29 g/mol
LogP4.10
Rot. Bonds2

About [4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 52719292) has the molecular formula C17H15Cl2FN2O2S and a molecular weight of 401.29 g/mol. Its IUPAC name is [4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID52719292
Molecular FormulaC17H15Cl2FN2O2S
Molecular Weight401.29 g/mol
Exact Mass400.02
IUPAC Name[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3cc(F)c(Cl)cc3Cl)CC2)s1
InChIInChI=1S/C17H15Cl2FN2O2S/c1-10-2-3-15(25-10)17(24)22-6-4-21(5-7-22)16(23)11-8-14(20)13(19)9-12(11)18/h2-3,8-9H,4-7H2,1H3
InChIKeyNDQNDHQYZGGMQA-UHFFFAOYSA-N
XLogP4.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289
[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(furan-3-yl)methanone
CID 32532621
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
(2,4-dichloro-5-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43393315
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 120625090
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 4807256
[4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 48692245
(5-chlorothiophen-2-yl)-[4-(2,5-difluorobenzoyl)piperazin-1-yl]methanone
CID 110815113
[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 110815115
[4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55913825
(2-chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976
2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133288465

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 52719292) is [4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCN(C(=O)c3cc(F)c(Cl)cc3Cl)CC2)s1.
What is the InChIKey of [4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is NDQNDHQYZGGMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN2O2S/c1-10-2-3-15(25-10)17(24)22-6-4-21(5-7-22)16(23)11-8-14(20)13(19)9-12(11)18/h2-3,8-9H,4-7H2,1H3.
What are the key properties of [4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 401.29 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 52719292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).