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

C25H27ClN4O3S — CID 53129868

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2CCN(c3nccnc3Sc3ccc(C)cc3)CC2)cc1Cl
InChIInChI=1S/C25H27ClN4O3S/c1-16-4-6-18(7-5-16)34-25-23(27-10-11-28-25)30-12-8-17(9-13-30)24(31)29-20-14-19(26)21(32-2)15-22(20)33-3/h4-7,10-11,14-15,17H,8-9,12-13H2,1-3H3,(H,29,31)
InChIKeyXOFAGTFIYNRYOS-UHFFFAOYSA-N
MW499.04 g/mol
LogP5.46
Rot. Bonds7

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

N-(5-chloro-2,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide (PubChem CID 53129868) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide
PubChem CID53129868
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2CCN(c3nccnc3Sc3ccc(C)cc3)CC2)cc1Cl
InChIInChI=1S/C25H27ClN4O3S/c1-16-4-6-18(7-5-16)34-25-23(27-10-11-28-25)30-12-8-17(9-13-30)24(31)29-20-14-19(26)21(32-2)15-22(20)33-3/h4-7,10-11,14-15,17H,8-9,12-13H2,1-3H3,(H,29,31)
InChIKeyXOFAGTFIYNRYOS-UHFFFAOYSA-N
XLogP5.46
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide (CID 53129868) is N-(5-chloro-2,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide is COc1cc(OC)c(NC(=O)C2CCN(c3nccnc3Sc3ccc(C)cc3)CC2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide?
The InChIKey is XOFAGTFIYNRYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-16-4-6-18(7-5-16)34-25-23(27-10-11-28-25)30-12-8-17(9-13-30)24(31)29-20-14-19(26)21(32-2)15-22(20)33-3/h4-7,10-11,14-15,17H,8-9,12-13H2,1-3H3,(H,29,31).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide has a molecular weight of 499.04 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 53129868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).