(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide

C26H30N4O3S — CID 92897095

IUPAC(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
SMILESCOc1cc(CNC(=O)[C@H]2CCCN(c3nccnc3Sc3ccc(C)cc3)C2)cc(OC)c1
InChIInChI=1S/C26H30N4O3S/c1-18-6-8-23(9-7-18)34-26-24(27-10-11-28-26)30-12-4-5-20(17-30)25(31)29-16-19-13-21(32-2)15-22(14-19)33-3/h6-11,13-15,20H,4-5,12,16-17H2,1-3H3,(H,29,31)/t20-/m0/s1
InChIKeyNHBVKYLDSXASFJ-FQEVSTJZSA-N
MW478.62 g/mol
LogP4.49
Rot. Bonds8

About (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide

(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (PubChem CID 92897095) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
PubChem CID92897095
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
SMILESCOc1cc(CNC(=O)[C@H]2CCCN(c3nccnc3Sc3ccc(C)cc3)C2)cc(OC)c1
InChIInChI=1S/C26H30N4O3S/c1-18-6-8-23(9-7-18)34-26-24(27-10-11-28-26)30-12-4-5-20(17-30)25(31)29-16-19-13-21(32-2)15-22(14-19)33-3/h6-11,13-15,20H,4-5,12,16-17H2,1-3H3,(H,29,31)/t20-/m0/s1
InChIKeyNHBVKYLDSXASFJ-FQEVSTJZSA-N
XLogP4.49
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884191
(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
(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 92897061
N-(3-methoxypropyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392307
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92884183
(3R)-N-(4-methoxy-2-methylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897069
N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 50834443
N-(3-methylbutyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834261
ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate
CID 50834361
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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (CID 92897095) is (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is COc1cc(CNC(=O)[C@H]2CCCN(c3nccnc3Sc3ccc(C)cc3)C2)cc(OC)c1.
What is the InChIKey of (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The InChIKey is NHBVKYLDSXASFJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-18-6-8-23(9-7-18)34-26-24(27-10-11-28-26)30-12-4-5-20(17-30)25(31)29-16-19-13-21(32-2)15-22(14-19)33-3/h6-11,13-15,20H,4-5,12,16-17H2,1-3H3,(H,29,31)/t20-/m0/s1.
What are the key properties of (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92897095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).