2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

C21H20N4O2S — CID 86845531

IUPAC2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILESCN(Cc1cccnc1)C(=O)c1cccnc1SCc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H20N4O2S/c1-25(13-16-4-2-10-23-12-16)21(27)18-5-3-11-24-20(18)28-14-15-6-8-17(9-7-15)19(22)26/h2-12H,13-14H2,1H3,(H2,22,26)
InChIKeyHQKLVCCRYINGLL-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.14
Rot. Bonds7

About 2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 86845531) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
PubChem CID86845531
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILESCN(Cc1cccnc1)C(=O)c1cccnc1SCc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H20N4O2S/c1-25(13-16-4-2-10-23-12-16)21(27)18-5-3-11-24-20(18)28-14-15-6-8-17(9-7-15)19(22)26/h2-12H,13-14H2,1H3,(H2,22,26)
InChIKeyHQKLVCCRYINGLL-UHFFFAOYSA-N
XLogP3.14
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 78770888
N-methyl-N-(pyridin-3-ylmethyl)quinoline-8-carboxamide
CID 39948382
2-hydrazinyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 62243618
6-bromo-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 66463472
2-amino-4-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 63109669
2-iodo-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 47097163
2-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(2-phenoxyethyl)pyridine-3-carboxamide
CID 55754249
4-(methoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86977207
5-amino-N,2-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 54916915
4-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86932717
3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 113240917
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 47039288

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (CID 86845531) is 2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is CN(Cc1cccnc1)C(=O)c1cccnc1SCc1ccc(C(N)=O)cc1.
What is the InChIKey of 2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The InChIKey is HQKLVCCRYINGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-25(13-16-4-2-10-23-12-16)21(27)18-5-3-11-24-20(18)28-14-15-6-8-17(9-7-15)19(22)26/h2-12H,13-14H2,1H3,(H2,22,26).
What are the key properties of 2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoylphenyl)methylsulfanyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 86845531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).