(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide

C24H25ClN4O2S — CID 92897205

IUPAC(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCCN(c3nccnc3Sc3cccc(C)c3)C2)cc1Cl
InChIInChI=1S/C24H25ClN4O2S/c1-16-5-3-7-19(13-16)32-24-22(26-10-11-27-24)29-12-4-6-17(15-29)23(30)28-18-8-9-21(31-2)20(25)14-18/h3,5,7-11,13-14,17H,4,6,12,15H2,1-2H3,(H,28,30)/t17-/m0/s1
InChIKeyPGGLUNYCPSEMDD-KRWDZBQOSA-N
MW469.01 g/mol
LogP5.45
Rot. Bonds6

About (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide

(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (PubChem CID 92897205) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
PubChem CID92897205
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC Name(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCCN(c3nccnc3Sc3cccc(C)c3)C2)cc1Cl
InChIInChI=1S/C24H25ClN4O2S/c1-16-5-3-7-19(13-16)32-24-22(26-10-11-27-24)29-12-4-6-17(15-29)23(30)28-18-8-9-21(31-2)20(25)14-18/h3,5,7-11,13-14,17H,4,6,12,15H2,1-2H3,(H,28,30)/t17-/m0/s1
InChIKeyPGGLUNYCPSEMDD-KRWDZBQOSA-N
XLogP5.45
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897204
N-(3,4-dimethylphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834408
N-(4-fluorophenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392386
(3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884187
1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 46392345
(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-phenoxypyrazin-2-yl)piperidine-3-carboxamide
CID 95050455
(3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897156
(3R)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897152
N-(3-fluorophenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834334
N-(3-chloro-4-methoxyphenyl)-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025152
(3S)-N-(4-fluorophenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884301
(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-ethoxyquinoxalin-2-yl)piperidine-3-carboxamide
CID 94009742

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (CID 92897205) is (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is COc1ccc(NC(=O)[C@H]2CCCN(c3nccnc3Sc3cccc(C)c3)C2)cc1Cl.
What is the InChIKey of (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The InChIKey is PGGLUNYCPSEMDD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-16-5-3-7-19(13-16)32-24-22(26-10-11-27-24)29-12-4-6-17(15-29)23(30)28-18-8-9-21(31-2)20(25)14-18/h3,5,7-11,13-14,17H,4,6,12,15H2,1-2H3,(H,28,30)/t17-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide has a molecular weight of 469.01 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92897205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).