4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C28H29N5O3S — CID 3455185

IUPAC4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2C(C)c2ccccc2)cc1
InChIInChI=1S/C28H29N5O3S/c1-3-20-9-15-24(16-10-20)36-17-25-31-32-28(33(25)19(2)21-7-5-4-6-8-21)37-18-26(34)30-23-13-11-22(12-14-23)27(29)35/h4-16,19H,3,17-18H2,1-2H3,(H2,29,35)(H,30,34)
InChIKeyBUOOWLYNQRSGJJ-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.86
Rot. Bonds11

About 4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 3455185) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID3455185
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC Name4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2C(C)c2ccccc2)cc1
InChIInChI=1S/C28H29N5O3S/c1-3-20-9-15-24(16-10-20)36-17-25-31-32-28(33(25)19(2)21-7-5-4-6-8-21)37-18-26(34)30-23-13-11-22(12-14-23)27(29)35/h4-16,19H,3,17-18H2,1-2H3,(H2,29,35)(H,30,34)
InChIKeyBUOOWLYNQRSGJJ-UHFFFAOYSA-N
XLogP4.86
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 3455185) is 4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2C(C)c2ccccc2)cc1.
What is the InChIKey of 4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is BUOOWLYNQRSGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-3-20-9-15-24(16-10-20)36-17-25-31-32-28(33(25)19(2)21-7-5-4-6-8-21)37-18-26(34)30-23-13-11-22(12-14-23)27(29)35/h4-16,19H,3,17-18H2,1-2H3,(H2,29,35)(H,30,34).
What are the key properties of 4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 515.64 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 3455185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).