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

C24H26N4OS — CID 92884191

IUPAC(3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(Sc2nccnc2N2CCC[C@H](C(=O)NCc3ccccc3)C2)cc1
InChIInChI=1S/C24H26N4OS/c1-18-9-11-21(12-10-18)30-24-22(25-13-14-26-24)28-15-5-8-20(17-28)23(29)27-16-19-6-3-2-4-7-19/h2-4,6-7,9-14,20H,5,8,15-17H2,1H3,(H,27,29)/t20-/m0/s1
InChIKeySKDLSTGYZZTFGQ-FQEVSTJZSA-N
MW418.57 g/mol
LogP4.47
Rot. Bonds6

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

(3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (PubChem CID 92884191) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is (3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
PubChem CID92884191
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name(3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(Sc2nccnc2N2CCC[C@H](C(=O)NCc3ccccc3)C2)cc1
InChIInChI=1S/C24H26N4OS/c1-18-9-11-21(12-10-18)30-24-22(25-13-14-26-24)28-15-5-8-20(17-28)23(29)27-16-19-6-3-2-4-7-19/h2-4,6-7,9-14,20H,5,8,15-17H2,1H3,(H,27,29)/t20-/m0/s1
InChIKeySKDLSTGYZZTFGQ-FQEVSTJZSA-N
XLogP4.47
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(4-methylphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884309
N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392276
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92884183
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897095
(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 92897061
N-[(3-chlorophenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 46392324
N-(3-methylbutyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834261
1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide
CID 46392303
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 92884265
N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 50834443
N-cyclopropyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392301
N-[(2-fluorophenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 46392375

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (CID 92884191) is (3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is Cc1ccc(Sc2nccnc2N2CCC[C@H](C(=O)NCc3ccccc3)C2)cc1.
What is the InChIKey of (3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The InChIKey is SKDLSTGYZZTFGQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-18-9-11-21(12-10-18)30-24-22(25-13-14-26-24)28-15-5-8-20(17-28)23(29)27-16-19-6-3-2-4-7-19/h2-4,6-7,9-14,20H,5,8,15-17H2,1H3,(H,27,29)/t20-/m0/s1.
What are the key properties of (3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
(3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide has a molecular weight of 418.57 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92884191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).