2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide

C21H27N5O2S — CID 9027318

IUPAC2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C21H27N5O2S/c1-13(2)11-22-20(28)16-5-3-4-6-17(16)23-18(27)12-29-21-25-24-19(14-7-8-14)26(21)15-9-10-15/h3-6,13-15H,7-12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyJELBBOZZWRLSRF-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.61
Rot. Bonds9

About 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide

2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide (PubChem CID 9027318) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide
PubChem CID9027318
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C21H27N5O2S/c1-13(2)11-22-20(28)16-5-3-4-6-17(16)23-18(27)12-29-21-25-24-19(14-7-8-14)26(21)15-9-10-15/h3-6,13-15H,7-12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyJELBBOZZWRLSRF-UHFFFAOYSA-N
XLogP3.61
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide with MolForge

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Related Compounds

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207
2-[[2-[(5-cyclopropyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 19727215
2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 9027162
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8649786
2-[[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide
CID 24579045
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9027657
N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8971129
2-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 7737880
N-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46822684
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 9024879
N-(5-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7666135
N-cyclopentyl-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 8724224

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide (CID 9027318) is 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1ccccc1NC(=O)CSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide?
The InChIKey is JELBBOZZWRLSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-13(2)11-22-20(28)16-5-3-4-6-17(16)23-18(27)12-29-21-25-24-19(14-7-8-14)26(21)15-9-10-15/h3-6,13-15H,7-12H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide?
2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide has a molecular weight of 413.55 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 9027318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).