4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide

C22H22N6O3S — CID 154748212

IUPAC4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C22H22N6O3S/c1-27-14-23-26-22(27)32-13-19(29)24-16-9-7-15(8-10-16)21(31)25-17-4-2-5-18(12-17)28-11-3-6-20(28)30/h2,4-5,7-10,12,14H,3,6,11,13H2,1H3,(H,24,29)(H,25,31)
InChIKeyPJSUDACTCWUVKK-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.92
Rot. Bonds7

About 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide

4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide (PubChem CID 154748212) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
PubChem CID154748212
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C22H22N6O3S/c1-27-14-23-26-22(27)32-13-19(29)24-16-9-7-15(8-10-16)21(31)25-17-4-2-5-18(12-17)28-11-3-6-20(28)30/h2,4-5,7-10,12,14H,3,6,11,13H2,1H3,(H,24,29)(H,25,31)
InChIKeyPJSUDACTCWUVKK-UHFFFAOYSA-N
XLogP2.92
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluorophenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9072418
2-(4-acetamidophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 36562536
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 37045599
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 42068373
2-(2-fluorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 31717118
N-(4-carbamoylphenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 35133090
4-[(S)-methylsulfinyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 25472925
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860
4-butyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 8589902
N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9075685
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethylsulfanyl)benzamide
CID 8589872
N-[3-(5-methyltetrazol-1-yl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 131914850

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide?
The IUPAC name of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide (CID 154748212) is 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide?
The canonical SMILES for 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide is Cn1cnnc1SCC(=O)Nc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1.
What is the InChIKey of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide?
The InChIKey is PJSUDACTCWUVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-27-14-23-26-22(27)32-13-19(29)24-16-9-7-15(8-10-16)21(31)25-17-4-2-5-18(12-17)28-11-3-6-20(28)30/h2,4-5,7-10,12,14H,3,6,11,13H2,1H3,(H,24,29)(H,25,31).
What are the key properties of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide?
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide has a molecular weight of 450.52 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide is sourced from PubChem (CID 154748212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).