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

C22H23N5O3S — CID 55486397

IUPAC4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nncn3C3CC3)cc2)cc1
InChIInChI=1S/C22H23N5O3S/c1-2-30-19-11-7-17(8-12-19)25-21(29)15-3-5-16(6-4-15)24-20(28)13-31-22-26-23-14-27(22)18-9-10-18/h3-8,11-12,14,18H,2,9-10,13H2,1H3,(H,24,28)(H,25,29)
InChIKeyJIYNRUDJOJRGQV-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.99
Rot. Bonds9

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

4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide (PubChem CID 55486397) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
PubChem CID55486397
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nncn3C3CC3)cc2)cc1
InChIInChI=1S/C22H23N5O3S/c1-2-30-19-11-7-17(8-12-19)25-21(29)15-3-5-16(6-4-15)24-20(28)13-31-22-26-23-14-27(22)18-9-10-18/h3-8,11-12,14,18H,2,9-10,13H2,1H3,(H,24,28)(H,25,29)
InChIKeyJIYNRUDJOJRGQV-UHFFFAOYSA-N
XLogP3.99
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 51297535
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 17435516
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 42122994
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 8970461
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 16581126
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 989356
3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 46507756
N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
CID 33396698
N-(4-ethoxyphenyl)-4-[(2-hydroxyacetyl)amino]benzamide
CID 8006880
methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate
CID 24685390
4-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 8930959
4-ethoxy-N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3643793

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide?
The IUPAC name of 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide (CID 55486397) is 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide.
What is the SMILES notation for 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide?
The canonical SMILES for 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide is CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nncn3C3CC3)cc2)cc1.
What is the InChIKey of 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide?
The InChIKey is JIYNRUDJOJRGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-2-30-19-11-7-17(8-12-19)25-21(29)15-3-5-16(6-4-15)24-20(28)13-31-22-26-23-14-27(22)18-9-10-18/h3-8,11-12,14,18H,2,9-10,13H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide?
4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide has a molecular weight of 437.53 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide is sourced from PubChem (CID 55486397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).