methyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate

C22H22N4O3S — CID 23150886

IUPACmethyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1
InChIInChI=1S/C22H22N4O3S/c1-14-9-15(2)11-17(10-14)25-20(27)18-5-4-7-24-21(18)30-13-16-6-8-23-19(12-16)26-22(28)29-3/h4-12H,13H2,1-3H3,(H,25,27)(H,23,26,28)
InChIKeyYFVQTVPQKVQJJR-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.82
Rot. Bonds6

About methyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate

methyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate (PubChem CID 23150886) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is methyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate
PubChem CID23150886
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Namemethyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1
InChIInChI=1S/C22H22N4O3S/c1-14-9-15(2)11-17(10-14)25-20(27)18-5-4-7-24-21(18)30-13-16-6-8-23-19(12-16)26-22(28)29-3/h4-12H,13H2,1-3H3,(H,25,27)(H,23,26,28)
InChIKeyYFVQTVPQKVQJJR-UHFFFAOYSA-N
XLogP4.82
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate with MolForge

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Related Compounds

2-(2-Acetylaminopyridin-4-ylmethylthio)-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11188964
N-(4-methylpyridin-2-yl)-2-(methylsulfanyl)pyridine-3-carboxamide
CID 18106906
N-(3-ethylphenyl)-2-(pyridin-4-ylmethylamino)nicotinamide
CID 9902148
N-(3,5-dimethylphenyl)-2-[(2-methyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
CID 9975965
N-(3,5-dimethylphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 9976097
N-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 9997084
N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 9997962
N-(3,5-Dimethylphenyl)-2-(2-fluoropyridin-4-ylmethylthio)pyridine-3-carboxamide
CID 10067543
2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 10068558
N-(3-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 10337042
N-(3,5-dimethylphenyl)-2-[(2-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
CID 10340669
2-[(2-cyano-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 10362058

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate (CID 23150886) is methyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1.
What is the InChIKey of methyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate?
The InChIKey is YFVQTVPQKVQJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14-9-15(2)11-17(10-14)25-20(27)18-5-4-7-24-21(18)30-13-16-6-8-23-19(12-16)26-22(28)29-3/h4-12H,13H2,1-3H3,(H,25,27)(H,23,26,28).
What are the key properties of methyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate?
methyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate has a molecular weight of 422.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 23150886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).