N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C39H33ClN6O4S — CID 166348187

About N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 166348187) has the molecular formula C39H33ClN6O4S and a molecular weight of 717.25 g/mol. Its IUPAC name is N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
• PubChem CID: 166348187
• Molecular Formula: C39H33ClN6O4S
• Molecular Weight: 717.25 g/mol
• Exact Mass: 716.20
• IUPAC Name: N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
• SMILES: CCc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)NC(c4ccc5c(c4)OCCO5)c4ccccc4Cl)cc3)nnc2-c2ccncc2)cc1
• InChI: InChI=1S/C39H33ClN6O4S/c1-2-25-7-14-30(15-8-25)46-37(26-17-19-41-20-18-26)44-45-39(46)51-24-35(47)42-29-12-9-27(10-13-29)38(48)43-36(31-5-3-4-6-32(31)40)28-11-16-33-34(23-28)50-22-21-49-33/h3-20,23,36H,2,21-22,24H2,1H3,(H,42,47)(H,43,48)
• InChIKey: WHXQLKACIREQRB-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.25
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?

The IUPAC name of N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 166348187) is N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

What is the SMILES notation for N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?

The canonical SMILES for N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is CCc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)NC(c4ccc5c(c4)OCCO5)c4ccccc4Cl)cc3)nnc2-c2ccncc2)cc1.

What is the InChIKey of N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?

The InChIKey is WHXQLKACIREQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33ClN6O4S/c1-2-25-7-14-30(15-8-25)46-37(26-17-19-41-20-18-26)44-45-39(46)51-24-35(47)42-29-12-9-27(10-13-29)38(48)43-36(31-5-3-4-6-32(31)40)28-11-16-33-34(23-28)50-22-21-49-33/h3-20,23,36H,2,21-22,24H2,1H3,(H,42,47)(H,43,48).

What are the key properties of N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?

N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 717.25 g/mol, XLogP of 7.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 166348187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).