2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone

C18H20ClN3OS — CID 134045018

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H20ClN3OS/c19-16-3-5-17(6-4-16)24-14-18(23)22-10-8-21(9-11-22)13-15-2-1-7-20-12-15/h1-7,12H,8-11,13-14H2
InChIKeyALEQBQLESMSDRN-UHFFFAOYSA-N
MW361.90 g/mol
LogP3.17
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone

2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 134045018) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID134045018
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H20ClN3OS/c19-16-3-5-17(6-4-16)24-14-18(23)22-10-8-21(9-11-22)13-15-2-1-7-20-12-15/h1-7,12H,8-11,13-14H2
InChIKeyALEQBQLESMSDRN-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 4993335
3-(4-chloropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 19572708
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582
1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 126476545
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 43010658
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 55493355
[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55493749
1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16542346
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 110709119

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone (CID 134045018) is 2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone is O=C(CSc1ccc(Cl)cc1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is ALEQBQLESMSDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c19-16-3-5-17(6-4-16)24-14-18(23)22-10-8-21(9-11-22)13-15-2-1-7-20-12-15/h1-7,12H,8-11,13-14H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 361.90 g/mol, XLogP of 3.17, 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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 134045018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).