2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C18H20ClN3OS — CID 3238035

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSCc1ccccc1Cl)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H20ClN3OS/c19-16-6-2-1-5-15(16)13-24-14-18(23)22-11-9-21(10-12-22)17-7-3-4-8-20-17/h1-8H,9-14H2
InChIKeyCEEQZUMJDSZWSJ-UHFFFAOYSA-N
MW361.90 g/mol
LogP3.32
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 3238035) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID3238035
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSCc1ccccc1Cl)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H20ClN3OS/c19-16-6-2-1-5-15(16)13-24-14-18(23)22-11-9-21(10-12-22)17-7-3-4-8-20-17/h1-8H,9-14H2
InChIKeyCEEQZUMJDSZWSJ-UHFFFAOYSA-N
XLogP3.32
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 3238035) is 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(CSCc1ccccc1Cl)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is CEEQZUMJDSZWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c19-16-6-2-1-5-15(16)13-24-14-18(23)22-11-9-21(10-12-22)17-7-3-4-8-20-17/h1-8H,9-14H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 361.90 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3238035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).