N-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide

C19H22N6O2S — CID 7940410

IUPACN-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCc1cc(C)n2c(SCC(=O)NCC(=O)Nc3cccc(C)c3C)nnc2n1
InChIInChI=1S/C19H22N6O2S/c1-11-6-5-7-15(14(11)4)22-16(26)9-20-17(27)10-28-19-24-23-18-21-12(2)8-13(3)25(18)19/h5-8H,9-10H2,1-4H3,(H,20,27)(H,22,26)
InChIKeyNREOYOMRFQYYCT-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.20
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide

N-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide (PubChem CID 7940410) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide
PubChem CID7940410
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC NameN-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCc1cc(C)n2c(SCC(=O)NCC(=O)Nc3cccc(C)c3C)nnc2n1
InChIInChI=1S/C19H22N6O2S/c1-11-6-5-7-15(14(11)4)22-16(26)9-20-17(27)10-28-19-24-23-18-21-12(2)8-13(3)25(18)19/h5-8H,9-10H2,1-4H3,(H,20,27)(H,22,26)
InChIKeyNREOYOMRFQYYCT-UHFFFAOYSA-N
XLogP2.20
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 7940407
2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 7558837
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 7907006
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7558831
N-(2-chloro-3-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7940299
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7907020
N-[2-[(2S)-butan-2-yl]phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7940426
N-(2,4-difluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2389324
N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7558826
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 7558754
N-carbamoyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7906944
2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 9027162

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide (CID 7940410) is N-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide is Cc1cc(C)n2c(SCC(=O)NCC(=O)Nc3cccc(C)c3C)nnc2n1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide?
The InChIKey is NREOYOMRFQYYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-11-6-5-7-15(14(11)4)22-16(26)9-20-17(27)10-28-19-24-23-18-21-12(2)8-13(3)25(18)19/h5-8H,9-10H2,1-4H3,(H,20,27)(H,22,26).
What are the key properties of N-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide?
N-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide has a molecular weight of 398.49 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 7940410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).