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

C22H25N5O3S — CID 167756860

IUPACN-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCCC(NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C22H25N5O3S/c1-4-19(15-7-11-18(30-3)12-8-15)25-21(29)16-5-9-17(10-6-16)24-20(28)13-31-22-26-23-14-27(22)2/h5-12,14,19H,4,13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyLTMBPTGVMUUAKY-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.44
Rot. Bonds9

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

N-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 167756860) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID167756860
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCCC(NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C22H25N5O3S/c1-4-19(15-7-11-18(30-3)12-8-15)25-21(29)16-5-9-17(10-6-16)24-20(28)13-31-22-26-23-14-27(22)2/h5-12,14,19H,4,13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyLTMBPTGVMUUAKY-UHFFFAOYSA-N
XLogP3.44
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide with MolForge

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Related Compounds

N-[(1S)-1,2-diphenylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 41139158
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9092437
N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9075685
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
4-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126336955
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide
CID 9090007
N-[(1R)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124525881
N-[1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 5187360
N-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 5043050
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 51297535
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 2343294

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 167756860) is N-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is CCC(NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccc(OC)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is LTMBPTGVMUUAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-4-19(15-7-11-18(30-3)12-8-15)25-21(29)16-5-9-17(10-6-16)24-20(28)13-31-22-26-23-14-27(22)2/h5-12,14,19H,4,13H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of N-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 439.54 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 167756860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).