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

C22H26N6O2S — CID 16593977

IUPACN-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCN(CCCNC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccccc1
InChIInChI=1S/C22H26N6O2S/c1-27(19-7-4-3-5-8-19)14-6-13-23-21(30)17-9-11-18(12-10-17)25-20(29)15-31-22-26-24-16-28(22)2/h3-5,7-12,16H,6,13-15H2,1-2H3,(H,23,30)(H,25,29)
InChIKeyZDCAKNAQVDKNAJ-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.80
Rot. Bonds10

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

N-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 16593977) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID16593977
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC NameN-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCN(CCCNC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccccc1
InChIInChI=1S/C22H26N6O2S/c1-27(19-7-4-3-5-8-19)14-6-13-23-21(30)17-9-11-18(12-10-17)25-20(29)15-31-22-26-24-16-28(22)2/h3-5,7-12,16H,6,13-15H2,1-2H3,(H,23,30)(H,25,29)
InChIKeyZDCAKNAQVDKNAJ-UHFFFAOYSA-N
XLogP2.80
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide
CID 9090007
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9092437
N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 56586412
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 41269841
N-[(1S)-1,2-diphenylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 41139158
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9075685
N-(3-fluorophenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9072418
4-methyl-N-[3-(N-methylanilino)propyl]benzamide
CID 27746793
N-(furan-2-ylmethyl)-N-methyl-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 17397764
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide
CID 16599392
2-(4-acetamidophenyl)sulfanyl-N-[3-(N-methylanilino)propyl]acetamide
CID 40689481

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 16593977) is N-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is CN(CCCNC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccccc1.
What is the InChIKey of N-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is ZDCAKNAQVDKNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-27(19-7-4-3-5-8-19)14-6-13-23-21(30)17-9-11-18(12-10-17)25-20(29)15-31-22-26-24-16-28(22)2/h3-5,7-12,16H,6,13-15H2,1-2H3,(H,23,30)(H,25,29).
What are the key properties of N-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 438.56 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 16593977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).