(3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide

C21H28N4OS — CID 92897156

IUPAC(3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
SMILESCC[C@@H](C)NC(=O)[C@H]1CCCN(c2nccnc2Sc2cccc(C)c2)C1
InChIInChI=1S/C21H28N4OS/c1-4-16(3)24-20(26)17-8-6-12-25(14-17)19-21(23-11-10-22-19)27-18-9-5-7-15(2)13-18/h5,7,9-11,13,16-17H,4,6,8,12,14H2,1-3H3,(H,24,26)/t16-,17+/m1/s1
InChIKeySWWKLZQFFIEOMA-SJORKVTESA-N
MW384.55 g/mol
LogP4.07
Rot. Bonds6

About (3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide

(3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (PubChem CID 92897156) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is (3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
PubChem CID92897156
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name(3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
SMILESCC[C@@H](C)NC(=O)[C@H]1CCCN(c2nccnc2Sc2cccc(C)c2)C1
InChIInChI=1S/C21H28N4OS/c1-4-16(3)24-20(26)17-8-6-12-25(14-17)19-21(23-11-10-22-19)27-18-9-5-7-15(2)13-18/h5,7,9-11,13,16-17H,4,6,8,12,14H2,1-3H3,(H,24,26)/t16-,17+/m1/s1
InChIKeySWWKLZQFFIEOMA-SJORKVTESA-N
XLogP4.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897152
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-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897205
(3R)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897204
(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 92897061
N-(3-methylbutyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide
CID 46392266
N-(3-methylbutyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834261
N-[(2S)-butan-2-yl]-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 92897248
(3S)-N-[(4-methylphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884309
(3R)-N-(2,5-dimethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884222
N-cyclopropyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392301

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (CID 92897156) is (3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is CC[C@@H](C)NC(=O)[C@H]1CCCN(c2nccnc2Sc2cccc(C)c2)C1.
What is the InChIKey of (3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The InChIKey is SWWKLZQFFIEOMA-SJORKVTESA-N. The full InChI is InChI=1S/C21H28N4OS/c1-4-16(3)24-20(26)17-8-6-12-25(14-17)19-21(23-11-10-22-19)27-18-9-5-7-15(2)13-18/h5,7,9-11,13,16-17H,4,6,8,12,14H2,1-3H3,(H,24,26)/t16-,17+/m1/s1.
What are the key properties of (3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
(3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-butan-2-yl]-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92897156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).