N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide

C17H17N5O2S2 — CID 8783264

IUPACN-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
SMILESCCC(=O)N(c1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1)C1CC1
InChIInChI=1S/C17H17N5O2S2/c1-2-15(24)22(13-7-8-13)16-20-21-17(26-16)25-10-14(23)19-12-5-3-11(9-18)4-6-12/h3-6,13H,2,7-8,10H2,1H3,(H,19,23)
InChIKeyDHDJJNYMHFHQIV-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.05
Rot. Bonds7

About N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide

N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide (PubChem CID 8783264) has the molecular formula C17H17N5O2S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound NameN-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
PubChem CID8783264
Molecular FormulaC17H17N5O2S2
Molecular Weight387.49 g/mol
Exact Mass387.08
IUPAC NameN-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
SMILESCCC(=O)N(c1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1)C1CC1
InChIInChI=1S/C17H17N5O2S2/c1-2-15(24)22(13-7-8-13)16-20-21-17(26-16)25-10-14(23)19-12-5-3-11(9-18)4-6-12/h3-6,13H,2,7-8,10H2,1H3,(H,19,23)
InChIKeyDHDJJNYMHFHQIV-UHFFFAOYSA-N
XLogP3.05
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783214
N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783324
N-cyclopropyl-N-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783299
N-[5-[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 16602096
N-cyclopropyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783287
N-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 24523811
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 33042952
N-cyclopropyl-N-[5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783322
N-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783281
N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 31874153
N-[5-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783306
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8783347

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
The IUPAC name of N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide (CID 8783264) is N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
The canonical SMILES for N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide is CCC(=O)N(c1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1)C1CC1.
What is the InChIKey of N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
The InChIKey is DHDJJNYMHFHQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S2/c1-2-15(24)22(13-7-8-13)16-20-21-17(26-16)25-10-14(23)19-12-5-3-11(9-18)4-6-12/h3-6,13H,2,7-8,10H2,1H3,(H,19,23).
What are the key properties of N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide has a molecular weight of 387.49 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 8783264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).