[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone

C16H14ClFN2O2S — CID 46478996

IUPAC[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C16H14ClFN2O2S/c17-12-1-2-14(18)13(9-12)16(22)20-6-4-19(5-7-20)15(21)11-3-8-23-10-11/h1-3,8-10H,4-7H2
InChIKeyWBCBJNSBYVEAOF-UHFFFAOYSA-N
MW352.82 g/mol
LogP3.14
Rot. Bonds2

About [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone

[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone (PubChem CID 46478996) has the molecular formula C16H14ClFN2O2S and a molecular weight of 352.82 g/mol. Its IUPAC name is [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone
PubChem CID46478996
Molecular FormulaC16H14ClFN2O2S
Molecular Weight352.82 g/mol
Exact Mass352.04
IUPAC Name[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C16H14ClFN2O2S/c17-12-1-2-14(18)13(9-12)16(22)20-6-4-19(5-7-20)15(21)11-3-8-23-10-11/h1-3,8-10H,4-7H2
InChIKeyWBCBJNSBYVEAOF-UHFFFAOYSA-N
XLogP3.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 36507181
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615888
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 55716697
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 46470794
[4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 137338139
(5-chloro-2-fluorophenyl)-[4-(3-cyclopropylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 71884163
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
[4-(2-fluorophenyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 17418431
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 55716725

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone (CID 46478996) is [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is WBCBJNSBYVEAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O2S/c17-12-1-2-14(18)13(9-12)16(22)20-6-4-19(5-7-20)15(21)11-3-8-23-10-11/h1-3,8-10H,4-7H2.
What are the key properties of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone?
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 352.82 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 46478996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).