2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one

C20H22ClN3O2S — CID 56522042

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)Cc2ccccn2)CC1
InChIInChI=1S/C20H22ClN3O2S/c1-15(27-18-7-5-16(21)6-8-18)20(26)24-12-10-23(11-13-24)19(25)14-17-4-2-3-9-22-17/h2-9,15H,10-14H2,1H3
InChIKeyKFDWYVMCQIODFW-UHFFFAOYSA-N
MW403.94 g/mol
LogP3.13
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one

2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one (PubChem CID 56522042) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
PubChem CID56522042
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)Cc2ccccn2)CC1
InChIInChI=1S/C20H22ClN3O2S/c1-15(27-18-7-5-16(21)6-8-18)20(26)24-12-10-23(11-13-24)19(25)14-17-4-2-3-9-22-17/h2-9,15H,10-14H2,1H3
InChIKeyKFDWYVMCQIODFW-UHFFFAOYSA-N
XLogP3.13
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one (CID 56522042) is 2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one is CC(Sc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)Cc2ccccn2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one?
The InChIKey is KFDWYVMCQIODFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-15(27-18-7-5-16(21)6-8-18)20(26)24-12-10-23(11-13-24)19(25)14-17-4-2-3-9-22-17/h2-9,15H,10-14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one?
2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one has a molecular weight of 403.94 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 56522042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).