[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone

C20H23ClN2OS — CID 58210582

IUPAC[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cccc(SCc2cccc(C(=O)N3CCC(C)CC3)n2)c1Cl
InChIInChI=1S/C20H23ClN2OS/c1-14-9-11-23(12-10-14)20(24)17-7-4-6-16(22-17)13-25-18-8-3-5-15(2)19(18)21/h3-8,14H,9-13H2,1-2H3
InChIKeyJPBOONAHBNEMKF-UHFFFAOYSA-N
MW374.94 g/mol
LogP5.21
Rot. Bonds4

About [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone

[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 58210582) has the molecular formula C20H23ClN2OS and a molecular weight of 374.94 g/mol. Its IUPAC name is [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID58210582
Molecular FormulaC20H23ClN2OS
Molecular Weight374.94 g/mol
Exact Mass374.12
IUPAC Name[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cccc(SCc2cccc(C(=O)N3CCC(C)CC3)n2)c1Cl
InChIInChI=1S/C20H23ClN2OS/c1-14-9-11-23(12-10-14)20(24)17-7-4-6-16(22-17)13-25-18-8-3-5-15(2)19(18)21/h3-8,14H,9-13H2,1-2H3
InChIKeyJPBOONAHBNEMKF-UHFFFAOYSA-N
XLogP5.21
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.94
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone (CID 58210582) is [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone is Cc1cccc(SCc2cccc(C(=O)N3CCC(C)CC3)n2)c1Cl.
What is the InChIKey of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is JPBOONAHBNEMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2OS/c1-14-9-11-23(12-10-14)20(24)17-7-4-6-16(22-17)13-25-18-8-3-5-15(2)19(18)21/h3-8,14H,9-13H2,1-2H3.
What are the key properties of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 374.94 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).