N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H26N4O4S2 — CID 3994377

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1CCc1ccccc1
InChIInChI=1S/C23H26N4O4S2/c1-31-20-10-6-5-9-19(20)22-25-26-23(27(22)13-11-17-7-3-2-4-8-17)32-15-21(28)24-18-12-14-33(29,30)16-18/h2-10,18H,11-16H2,1H3,(H,24,28)
InChIKeyKXUQEUIGGNOAEQ-UHFFFAOYSA-N
MW486.62 g/mol
LogP2.59
Rot. Bonds9

About N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3994377) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3994377
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1CCc1ccccc1
InChIInChI=1S/C23H26N4O4S2/c1-31-20-10-6-5-9-19(20)22-25-26-23(27(22)13-11-17-7-3-2-4-8-17)32-15-21(28)24-18-12-14-33(29,30)16-18/h2-10,18H,11-16H2,1H3,(H,24,28)
InChIKeyKXUQEUIGGNOAEQ-UHFFFAOYSA-N
XLogP2.59
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3994377) is N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1CCc1ccccc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KXUQEUIGGNOAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-31-20-10-6-5-9-19(20)22-25-26-23(27(22)13-11-17-7-3-2-4-8-17)32-15-21(28)24-18-12-14-33(29,30)16-18/h2-10,18H,11-16H2,1H3,(H,24,28).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 486.62 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3994377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).