1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide

C25H28N4O4S — CID 46392345

IUPAC1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
SMILESCOc1cc(NC(=O)C2CCCN(c3nccnc3Sc3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C25H28N4O4S/c1-31-20-14-18(15-21(32-2)22(20)33-3)28-24(30)17-8-7-13-29(16-17)23-25(27-12-11-26-23)34-19-9-5-4-6-10-19/h4-6,9-12,14-15,17H,7-8,13,16H2,1-3H3,(H,28,30)
InChIKeyFGLDHQFHNGKOFZ-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.51
Rot. Bonds8

About 1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide

1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide (PubChem CID 46392345) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
PubChem CID46392345
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
SMILESCOc1cc(NC(=O)C2CCCN(c3nccnc3Sc3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C25H28N4O4S/c1-31-20-14-18(15-21(32-2)22(20)33-3)28-24(30)17-8-7-13-29(16-17)23-25(27-12-11-26-23)34-19-9-5-4-6-10-19/h4-6,9-12,14-15,17H,7-8,13,16H2,1-3H3,(H,28,30)
InChIKeyFGLDHQFHNGKOFZ-UHFFFAOYSA-N
XLogP4.51
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884187
(3S)-N-(4-fluorophenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884301
N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 50834443
(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)-N-cyclohexyl-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884372
N-(3,4-dimethylphenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834408
1-pyrazin-2-yl-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 46573508
N-(4-fluorophenyl)-1-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392386
N-(3-fluorophenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834334
(3R)-N-(4-methoxy-2-methylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897069
(3S)-N-[(4-methylphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884309

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide (CID 46392345) is 1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide is COc1cc(NC(=O)C2CCCN(c3nccnc3Sc3ccccc3)C2)cc(OC)c1OC.
What is the InChIKey of 1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide?
The InChIKey is FGLDHQFHNGKOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-31-20-14-18(15-21(32-2)22(20)33-3)28-24(30)17-8-7-13-29(16-17)23-25(27-12-11-26-23)34-19-9-5-4-6-10-19/h4-6,9-12,14-15,17H,7-8,13,16H2,1-3H3,(H,28,30).
What are the key properties of 1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide?
1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 46392345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).