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

C20H21N5O3S — CID 42989411

IUPACN-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCCOc1ccccc1NC(=O)c1cccc(NC(=O)CSc2nncn2C)c1
InChIInChI=1S/C20H21N5O3S/c1-3-28-17-10-5-4-9-16(17)23-19(27)14-7-6-8-15(11-14)22-18(26)12-29-20-24-21-13-25(20)2/h4-11,13H,3,12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyHAMPKFGTMKOHPG-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.20
Rot. Bonds8

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

N-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 42989411) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID42989411
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCCOc1ccccc1NC(=O)c1cccc(NC(=O)CSc2nncn2C)c1
InChIInChI=1S/C20H21N5O3S/c1-3-28-17-10-5-4-9-16(17)23-19(27)14-7-6-8-15(11-14)22-18(26)12-29-20-24-21-13-25(20)2/h4-11,13H,3,12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyHAMPKFGTMKOHPG-UHFFFAOYSA-N
XLogP3.20
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-hydroxy-4-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 46520801
ethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate
CID 52909417
N-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 41172321
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide
CID 55960739
N-benzhydryl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 39677159
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860
N-(3-methylbutan-2-yl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 51153959
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55382710
N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 56586412
N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 26022594
3-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)benzamide
CID 35339665
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 31002678

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 42989411) is N-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is CCOc1ccccc1NC(=O)c1cccc(NC(=O)CSc2nncn2C)c1.
What is the InChIKey of N-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is HAMPKFGTMKOHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-3-28-17-10-5-4-9-16(17)23-19(27)14-7-6-8-15(11-14)22-18(26)12-29-20-24-21-13-25(20)2/h4-11,13H,3,12H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 411.49 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 42989411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).