N-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide

C23H23FN4OS — CID 46392360

IUPACN-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(c3nccnc3Sc3ccccc3)C2)cc1F
InChIInChI=1S/C23H23FN4OS/c1-16-9-10-18(14-20(16)24)27-22(29)17-6-5-13-28(15-17)21-23(26-12-11-25-21)30-19-7-3-2-4-8-19/h2-4,7-12,14,17H,5-6,13,15H2,1H3,(H,27,29)
InChIKeySMOPUAHAATWDOW-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.93
Rot. Bonds5

About N-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide

N-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide (PubChem CID 46392360) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
PubChem CID46392360
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC NameN-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(c3nccnc3Sc3ccccc3)C2)cc1F
InChIInChI=1S/C23H23FN4OS/c1-16-9-10-18(14-20(16)24)27-22(29)17-6-5-13-28(15-17)21-23(26-12-11-25-21)30-19-7-3-2-4-8-19/h2-4,7-12,14,17H,5-6,13,15H2,1H3,(H,27,29)
InChIKeySMOPUAHAATWDOW-UHFFFAOYSA-N
XLogP4.93
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide (CID 46392360) is N-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide is Cc1ccc(NC(=O)C2CCCN(c3nccnc3Sc3ccccc3)C2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide?
The InChIKey is SMOPUAHAATWDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-16-9-10-18(14-20(16)24)27-22(29)17-6-5-13-28(15-17)21-23(26-12-11-25-21)30-19-7-3-2-4-8-19/h2-4,7-12,14,17H,5-6,13,15H2,1H3,(H,27,29).
What are the key properties of N-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide?
N-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 46392360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).