1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide

C20H22ClN3O2S — CID 58211080

IUPAC1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide
SMILESCc1cccc(SCc2cccc(C(=O)N3CCCC(C(N)=O)C3)n2)c1Cl
InChIInChI=1S/C20H22ClN3O2S/c1-13-5-2-9-17(18(13)21)27-12-15-7-3-8-16(23-15)20(26)24-10-4-6-14(11-24)19(22)25/h2-3,5,7-9,14H,4,6,10-12H2,1H3,(H2,22,25)
InChIKeyXUUVVLPTDMZLTM-UHFFFAOYSA-N
MW403.94 g/mol
LogP3.67
Rot. Bonds5

About 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide

1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide (PubChem CID 58211080) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide
PubChem CID58211080
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide
SMILESCc1cccc(SCc2cccc(C(=O)N3CCCC(C(N)=O)C3)n2)c1Cl
InChIInChI=1S/C20H22ClN3O2S/c1-13-5-2-9-17(18(13)21)27-12-15-7-3-8-16(23-15)20(26)24-10-4-6-14(11-24)19(22)25/h2-3,5,7-9,14H,4,6,10-12H2,1H3,(H2,22,25)
InChIKeyXUUVVLPTDMZLTM-UHFFFAOYSA-N
XLogP3.67
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide?
The IUPAC name of 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide (CID 58211080) is 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide is Cc1cccc(SCc2cccc(C(=O)N3CCCC(C(N)=O)C3)n2)c1Cl.
What is the InChIKey of 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide?
The InChIKey is XUUVVLPTDMZLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-13-5-2-9-17(18(13)21)27-12-15-7-3-8-16(23-15)20(26)24-10-4-6-14(11-24)19(22)25/h2-3,5,7-9,14H,4,6,10-12H2,1H3,(H2,22,25).
What are the key properties of 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide?
1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide has a molecular weight of 403.94 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 58211080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).