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

C18H26N4O3S3 — CID 4818009

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCN(C(=O)CSc1nnc(-c2cccs2)n1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N4O3S3/c1-3-5-9-22(14-8-11-28(24,25)13-14)16(23)12-27-18-20-19-17(21(18)4-2)15-7-6-10-26-15/h6-7,10,14H,3-5,8-9,11-13H2,1-2H3
InChIKeyHRDXGNPJRBJIQP-UHFFFAOYSA-N
MW442.63 g/mol
LogP2.93
Rot. Bonds9

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

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4818009) has the molecular formula C18H26N4O3S3 and a molecular weight of 442.63 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4818009
Molecular FormulaC18H26N4O3S3
Molecular Weight442.63 g/mol
Exact Mass442.12
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCN(C(=O)CSc1nnc(-c2cccs2)n1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N4O3S3/c1-3-5-9-22(14-8-11-28(24,25)13-14)16(23)12-27-18-20-19-17(21(18)4-2)15-7-6-10-26-15/h6-7,10,14H,3-5,8-9,11-13H2,1-2H3
InChIKeyHRDXGNPJRBJIQP-UHFFFAOYSA-N
XLogP2.93
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55355160
N-butyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16505723
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55393650
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18204600
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 8521867
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2464537
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylimidazo[4,5-c]pyridin-2-yl)sulfanylacetamide
CID 97098512
N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135957919
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
CID 7259974
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 7895560
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 42974754
N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 3274012

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4818009) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCN(C(=O)CSc1nnc(-c2cccs2)n1CC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HRDXGNPJRBJIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S3/c1-3-5-9-22(14-8-11-28(24,25)13-14)16(23)12-27-18-20-19-17(21(18)4-2)15-7-6-10-26-15/h6-7,10,14H,3-5,8-9,11-13H2,1-2H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 442.63 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4818009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).