2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide

C16H19N5O3S2 — CID 2633205

IUPAC2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1nnc(Nc2ccccc2OCC)s1
InChIInChI=1S/C16H19N5O3S2/c1-3-9-17-14(23)19-13(22)10-25-16-21-20-15(26-16)18-11-7-5-6-8-12(11)24-4-2/h3,5-8H,1,4,9-10H2,2H3,(H,18,20)(H2,17,19,22,23)
InChIKeySOKSMZFKDUOUJE-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.78
Rot. Bonds9

About 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide

2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 2633205) has the molecular formula C16H19N5O3S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
PubChem CID2633205
Molecular FormulaC16H19N5O3S2
Molecular Weight393.49 g/mol
Exact Mass393.09
IUPAC Name2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1nnc(Nc2ccccc2OCC)s1
InChIInChI=1S/C16H19N5O3S2/c1-3-9-17-14(23)19-13(22)10-25-16-21-20-15(26-16)18-11-7-5-6-8-12(11)24-4-2/h3,5-8H,1,4,9-10H2,2H3,(H,18,20)(H2,17,19,22,23)
InChIKeySOKSMZFKDUOUJE-UHFFFAOYSA-N
XLogP2.78
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2402342
N-butyl-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589197
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2589299
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 18777499
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 29154805
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 39968435
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 40715191
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 51313489
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696395
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2583793
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2679935
1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2078966

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (CID 2633205) is 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CSc1nnc(Nc2ccccc2OCC)s1.
What is the InChIKey of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
The InChIKey is SOKSMZFKDUOUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S2/c1-3-9-17-14(23)19-13(22)10-25-16-21-20-15(26-16)18-11-7-5-6-8-12(11)24-4-2/h3,5-8H,1,4,9-10H2,2H3,(H,18,20)(H2,17,19,22,23).
What are the key properties of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 393.49 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 2633205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).