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

C41H48Cl2N4O2S2 — CID 123932926

IUPAC[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1cccc(SCc2cccc(C(=O)N3CCCC(C)(C)C3)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCCC(C)C3)n2)c1Cl
InChIInChI=1S/C21H25ClN2OS.C20H23ClN2OS/c1-15-7-4-10-18(19(15)22)26-13-16-8-5-9-17(23-16)20(25)24-12-6-11-21(2,3)14-24;1-14-6-5-11-23(12-14)20(24)17-9-4-8-16(22-17)13-25-18-10-3-7-15(2)19(18)21/h4-5,7-10H,6,11-14H2,1-3H3;3-4,7-10,14H,5-6,11-13H2,1-2H3
InChIKeyCKDJXEJITGZWSE-UHFFFAOYSA-N
MW763.90 g/mol
LogP10.81
Rot. Bonds8

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

[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 123932926) has the molecular formula C41H48Cl2N4O2S2 and a molecular weight of 763.90 g/mol. Its IUPAC name is [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID123932926
Molecular FormulaC41H48Cl2N4O2S2
Molecular Weight763.90 g/mol
Exact Mass762.26
IUPAC Name[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1cccc(SCc2cccc(C(=O)N3CCCC(C)(C)C3)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCCC(C)C3)n2)c1Cl
InChIInChI=1S/C21H25ClN2OS.C20H23ClN2OS/c1-15-7-4-10-18(19(15)22)26-13-16-8-5-9-17(23-16)20(25)24-12-6-11-21(2,3)14-24;1-14-6-5-11-23(12-14)20(24)17-9-4-8-16(22-17)13-25-18-10-3-7-15(2)19(18)21/h4-5,7-10H,6,11-14H2,1-3H3;3-4,7-10,14H,5-6,11-13H2,1-2H3
InChIKeyCKDJXEJITGZWSE-UHFFFAOYSA-N
XLogP10.81
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.90
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone (CID 123932926) is [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone is Cc1cccc(SCc2cccc(C(=O)N3CCCC(C)(C)C3)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCCC(C)C3)n2)c1Cl.
What is the InChIKey of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is CKDJXEJITGZWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2OS.C20H23ClN2OS/c1-15-7-4-10-18(19(15)22)26-13-16-8-5-9-17(23-16)20(25)24-12-6-11-21(2,3)14-24;1-14-6-5-11-23(12-14)20(24)17-9-4-8-16(22-17)13-25-18-10-3-7-15(2)19(18)21/h4-5,7-10H,6,11-14H2,1-3H3;3-4,7-10,14H,5-6,11-13H2,1-2H3.
What are the key properties of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 763.90 g/mol, XLogP of 10.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 123932926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).