N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide

C25H28N4O3S — CID 50834443

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCN(c3nccnc3Sc3ccccc3)C2)cc1OC
InChIInChI=1S/C25H28N4O3S/c1-31-21-11-10-18(15-22(21)32-2)16-28-24(30)19-7-6-14-29(17-19)23-25(27-13-12-26-23)33-20-8-4-3-5-9-20/h3-5,8-13,15,19H,6-7,14,16-17H2,1-2H3,(H,28,30)
InChIKeyUFJALUNHRDQHTO-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.18
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide (PubChem CID 50834443) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
PubChem CID50834443
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCN(c3nccnc3Sc3ccccc3)C2)cc1OC
InChIInChI=1S/C25H28N4O3S/c1-31-21-11-10-18(15-22(21)32-2)16-28-24(30)19-7-6-14-29(17-19)23-25(27-13-12-26-23)33-20-8-4-3-5-9-20/h3-5,8-13,15,19H,6-7,14,16-17H2,1-2H3,(H,28,30)
InChIKeyUFJALUNHRDQHTO-UHFFFAOYSA-N
XLogP4.18
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 46392324
(3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884191
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897095
1-(3-phenylsulfanylpyrazin-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 46392345
N-[(2-fluorophenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 46392375
N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392276
(3S)-N-(3,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884187
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92884183
(3R)-N-cyclohexyl-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884372
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide
CID 125127002
N-(3-methoxypropyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392307

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide (CID 50834443) is N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide is COc1ccc(CNC(=O)C2CCCN(c3nccnc3Sc3ccccc3)C2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide?
The InChIKey is UFJALUNHRDQHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-31-21-11-10-18(15-22(21)32-2)16-28-24(30)19-7-6-14-29(17-19)23-25(27-13-12-26-23)33-20-8-4-3-5-9-20/h3-5,8-13,15,19H,6-7,14,16-17H2,1-2H3,(H,28,30).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 50834443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).