(2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

C18H20ClN3OS — CID 35856726

IUPAC(2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCN(Cc3ccncc3)CC2)c1
InChIInChI=1S/C18H20ClN3OS/c1-24-15-2-3-17(19)16(12-15)18(23)22-10-8-21(9-11-22)13-14-4-6-20-7-5-14/h2-7,12H,8-11,13H2,1H3
InChIKeyZTKLQHHZLHLJIM-UHFFFAOYSA-N
MW361.90 g/mol
LogP3.41
Rot. Bonds4

About (2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

(2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 35856726) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is (2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID35856726
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC Name(2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCN(Cc3ccncc3)CC2)c1
InChIInChI=1S/C18H20ClN3OS/c1-24-15-2-3-17(19)16(12-15)18(23)22-10-8-21(9-11-22)13-14-4-6-20-7-5-14/h2-7,12H,8-11,13H2,1H3
InChIKeyZTKLQHHZLHLJIM-UHFFFAOYSA-N
XLogP3.41
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methylsulfanyl-2-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35857642
(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70724703
(2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 112765531
(2,5-dichlorothiophen-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856983
[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770596
(2-chlorofuran-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 106686183
7-[[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42920574
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 24644690
(2,3-dimethylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856697
(4,5-dichloro-1H-pyrrol-2-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78833649
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 80677819

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 35856726) is (2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is CSc1ccc(Cl)c(C(=O)N2CCN(Cc3ccncc3)CC2)c1.
What is the InChIKey of (2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is ZTKLQHHZLHLJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c1-24-15-2-3-17(19)16(12-15)18(23)22-10-8-21(9-11-22)13-14-4-6-20-7-5-14/h2-7,12H,8-11,13H2,1H3.
What are the key properties of (2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
(2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 361.90 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 35856726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).