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

C25H28N4O3S — CID 92884187

IUPAC(3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCCN(c3nccnc3Sc3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C25H28N4O3S/c1-17-6-9-20(10-7-17)33-25-23(26-12-13-27-25)29-14-4-5-18(16-29)24(30)28-19-8-11-21(31-2)22(15-19)32-3/h6-13,15,18H,4-5,14,16H2,1-3H3,(H,28,30)/t18-/m0/s1
InChIKeyFJKCOPHGPJAZAG-SFHVURJKSA-N
MW464.59 g/mol
LogP4.81
Rot. Bonds7

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

(3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (PubChem CID 92884187) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is (3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
PubChem CID92884187
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name(3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCCN(c3nccnc3Sc3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C25H28N4O3S/c1-17-6-9-20(10-7-17)33-25-23(26-12-13-27-25)29-14-4-5-18(16-29)24(30)28-19-8-11-21(31-2)22(15-19)32-3/h6-13,15,18H,4-5,14,16H2,1-3H3,(H,28,30)/t18-/m0/s1
InChIKeyFJKCOPHGPJAZAG-SFHVURJKSA-N
XLogP4.81
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897204
(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897205
1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 46392345
N-(3-fluorophenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834334
(3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884205
(3R)-N-(4-methoxy-2-methylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897069
(3R)-N-(2,5-dimethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884222
(3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897080
N-(3,4-dimethylphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834408
N-cyclopropyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392301
N-(3-methoxypropyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392307
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897095

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (CID 92884187) is (3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is COc1ccc(NC(=O)[C@H]2CCCN(c3nccnc3Sc3ccc(C)cc3)C2)cc1OC.
What is the InChIKey of (3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The InChIKey is FJKCOPHGPJAZAG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-17-6-9-20(10-7-17)33-25-23(26-12-13-27-25)29-14-4-5-18(16-29)24(30)28-19-8-11-21(31-2)22(15-19)32-3/h6-13,15,18H,4-5,14,16H2,1-3H3,(H,28,30)/t18-/m0/s1.
What are the key properties of (3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
(3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92884187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).