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

C21H23N5O2S — CID 9090007

IUPAC4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide
SMILESC[C@@H](CNC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccccc1
InChIInChI=1S/C21H23N5O2S/c1-15(16-6-4-3-5-7-16)12-22-20(28)17-8-10-18(11-9-17)24-19(27)13-29-21-25-23-14-26(21)2/h3-11,14-15H,12-13H2,1-2H3,(H,22,28)(H,24,27)/t15-/m0/s1
InChIKeySEDRUYKNBMDCLH-HNNXBMFYSA-N
MW409.52 g/mol
LogP3.08
Rot. Bonds8

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

4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide (PubChem CID 9090007) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide.

Molecular Properties

Compound Name4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide
PubChem CID9090007
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide
SMILESC[C@@H](CNC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccccc1
InChIInChI=1S/C21H23N5O2S/c1-15(16-6-4-3-5-7-16)12-22-20(28)17-8-10-18(11-9-17)24-19(27)13-29-21-25-23-14-26(21)2/h3-11,14-15H,12-13H2,1-2H3,(H,22,28)(H,24,27)/t15-/m0/s1
InChIKeySEDRUYKNBMDCLH-HNNXBMFYSA-N
XLogP3.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]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
N-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 16593977
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9092437
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 41273010
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7977632
N-(3-fluorophenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9072418
N-benzhydryl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 39677159
N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9075685
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 2343294
N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 56586412
N-(furan-2-ylmethyl)-N-methyl-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 17397764
N-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 167756860

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide?
The IUPAC name of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide (CID 9090007) is 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide.
What is the SMILES notation for 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide?
The canonical SMILES for 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide is C[C@@H](CNC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccccc1.
What is the InChIKey of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide?
The InChIKey is SEDRUYKNBMDCLH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15(16-6-4-3-5-7-16)12-22-20(28)17-8-10-18(11-9-17)24-19(27)13-29-21-25-23-14-26(21)2/h3-11,14-15H,12-13H2,1-2H3,(H,22,28)(H,24,27)/t15-/m0/s1.
What are the key properties of 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide?
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide has a molecular weight of 409.52 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(2R)-2-phenylpropyl]benzamide is sourced from PubChem (CID 9090007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).