N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide

C24H25ClN4OS — CID 46392276

IUPACN-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(Sc2nccnc2N2CCCC(C(=O)NCc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C24H25ClN4OS/c1-17-7-9-21(10-8-17)31-24-22(26-11-12-27-24)29-13-3-5-19(16-29)23(30)28-15-18-4-2-6-20(25)14-18/h2,4,6-12,14,19H,3,5,13,15-16H2,1H3,(H,28,30)
InChIKeyDIACQOYIHVKPNP-UHFFFAOYSA-N
MW453.01 g/mol
LogP5.12
Rot. Bonds6

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

N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (PubChem CID 46392276) has the molecular formula C24H25ClN4OS and a molecular weight of 453.01 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
PubChem CID46392276
Molecular FormulaC24H25ClN4OS
Molecular Weight453.01 g/mol
Exact Mass452.14
IUPAC NameN-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(Sc2nccnc2N2CCCC(C(=O)NCc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C24H25ClN4OS/c1-17-7-9-21(10-8-17)31-24-22(26-11-12-27-24)29-13-3-5-19(16-29)23(30)28-15-18-4-2-6-20(25)14-18/h2,4,6-12,14,19H,3,5,13,15-16H2,1H3,(H,28,30)
InChIKeyDIACQOYIHVKPNP-UHFFFAOYSA-N
XLogP5.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.01
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(4-methylphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884309
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897095
(3S)-N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide
CID 95050366
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92884183
(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 92897061
1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide
CID 46392303
N-(3-methylbutyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834261
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 92884265
(3S)-N-[(3-chlorophenyl)methyl]-1-[3-(2-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide
CID 95050474
N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 50834443

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (CID 46392276) is N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is Cc1ccc(Sc2nccnc2N2CCCC(C(=O)NCc3cccc(Cl)c3)C2)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
The InChIKey is DIACQOYIHVKPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4OS/c1-17-7-9-21(10-8-17)31-24-22(26-11-12-27-24)29-13-3-5-19(16-29)23(30)28-15-18-4-2-6-20(25)14-18/h2,4,6-12,14,19H,3,5,13,15-16H2,1H3,(H,28,30).
What are the key properties of N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?
N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide has a molecular weight of 453.01 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 46392276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).