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

C16H22N4O3S4 — CID 16576727

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(NCCc2cccs2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N4O3S4/c1-2-20(12-6-9-27(22,23)11-12)14(21)10-25-16-19-18-15(26-16)17-7-5-13-4-3-8-24-13/h3-4,8,12H,2,5-7,9-11H2,1H3,(H,17,18)
InChIKeyQJYBTSRHWWYVPR-UHFFFAOYSA-N
MW446.65 g/mol
LogP2.38
Rot. Bonds9

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

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 16576727) has the molecular formula C16H22N4O3S4 and a molecular weight of 446.65 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID16576727
Molecular FormulaC16H22N4O3S4
Molecular Weight446.65 g/mol
Exact Mass446.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(NCCc2cccs2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N4O3S4/c1-2-20(12-6-9-27(22,23)11-12)14(21)10-25-16-19-18-15(26-16)17-7-5-13-4-3-8-24-13/h3-4,8,12H,2,5-7,9-11H2,1H3,(H,17,18)
InChIKeyQJYBTSRHWWYVPR-UHFFFAOYSA-N
XLogP2.38
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.65
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24562953
1-(4-methylpiperidin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 16576646
N-cyclohexyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51283622
N-(furan-2-ylmethyl)-N-methyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46664625
ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 16576669
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 134001295
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78765552
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2421647
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41188833
2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 31903894
6-amino-1-cyclopropyl-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 24562967
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 18123813

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 16576727) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCN(C(=O)CSc1nnc(NCCc2cccs2)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is QJYBTSRHWWYVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S4/c1-2-20(12-6-9-27(22,23)11-12)14(21)10-25-16-19-18-15(26-16)17-7-5-13-4-3-8-24-13/h3-4,8,12H,2,5-7,9-11H2,1H3,(H,17,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 446.65 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16576727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).