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

C20H28N4O4S2 — CID 3937147

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O4S2/c1-5-23(16-10-11-30(26,27)13-16)18(25)12-29-20-22-21-19(24(20)14(2)3)15-6-8-17(28-4)9-7-15/h6-9,14,16H,5,10-13H2,1-4H3
InChIKeyKOGGWXFJWAXJSO-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.66
Rot. Bonds8

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

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3937147) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3937147
Molecular FormulaC20H28N4O4S2
Molecular Weight452.60 g/mol
Exact Mass452.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O4S2/c1-5-23(16-10-11-30(26,27)13-16)18(25)12-29-20-22-21-19(24(20)14(2)3)15-6-8-17(28-4)9-7-15/h6-9,14,16H,5,10-13H2,1-4H3
InChIKeyKOGGWXFJWAXJSO-UHFFFAOYSA-N
XLogP2.66
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3937147) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KOGGWXFJWAXJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-5-23(16-10-11-30(26,27)13-16)18(25)12-29-20-22-21-19(24(20)14(2)3)15-6-8-17(28-4)9-7-15/h6-9,14,16H,5,10-13H2,1-4H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 452.60 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3937147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).