N-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide

C22H23N5O2S — CID 11475687

IUPACN-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCNC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1
InChIInChI=1S/C22H23N5O2S/c1-14-9-15(2)11-17(10-14)26-20(28)18-5-4-7-25-21(18)30-13-16-6-8-24-19(12-16)27-22(29)23-3/h4-12H,13H2,1-3H3,(H,26,28)(H2,23,24,27,29)
InChIKeyCRYHRWYRMCKERY-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.39
Rot. Bonds6

About N-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide

N-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (PubChem CID 11475687) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
PubChem CID11475687
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCNC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1
InChIInChI=1S/C22H23N5O2S/c1-14-9-15(2)11-17(10-14)26-20(28)18-5-4-7-25-21(18)30-13-16-6-8-24-19(12-16)27-22(29)23-3/h4-12H,13H2,1-3H3,(H,26,28)(H2,23,24,27,29)
InChIKeyCRYHRWYRMCKERY-UHFFFAOYSA-N
XLogP4.39
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3,5-dimethylphenyl)-5-(4-pyridyl)-1,3-thiazol-2-yl]nicotinamide
CID 22282339
6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide
CID 90153688
6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide
CID 71623038
N-Isopropyl-1-[3-(4-methylthiophenyl)phenyl]-1,4-dihydro[1,8]naphthyridin-4-one-3-carboxamide
CID 10274246
N,N-dimethyl-2-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10549680
2-(2-Acetylaminopyridin-4-ylmethylthio)-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11188964
4-amino-N-methyl-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxamide
CID 18450846
6'-(3-Ethylureido)-4'-(4-(trifluoromethyl)thiazol-2-yl)-3,3'-bipyridine-5-carboxamide
CID 59208340
Dipyridodiazepinone deriv. 38
CID 463558
N-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)pyridine-3-carboxamide
CID 75201717
6-[(5-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 155517004
N-[4-(3,5-dimethylphenyl)-5-pyridin-4-yl-1,3-thiazol-2-yl]-5-tritiopyridine-3-carboxamide
CID 166635231

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (CID 11475687) is N-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is CNC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is CRYHRWYRMCKERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14-9-15(2)11-17(10-14)26-20(28)18-5-4-7-25-21(18)30-13-16-6-8-24-19(12-16)27-22(29)23-3/h4-12H,13H2,1-3H3,(H,26,28)(H2,23,24,27,29).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
N-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 11475687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).