2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide

C15H14ClFN4O2S2 — CID 33042666

IUPAC2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCC(=O)N(c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)s1)C1CC1
InChIInChI=1S/C15H14ClFN4O2S2/c1-8(22)21(10-3-4-10)14-19-20-15(25-14)24-7-13(23)18-9-2-5-12(17)11(16)6-9/h2,5-6,10H,3-4,7H2,1H3,(H,18,23)
InChIKeyXFHPJNRVFBAFER-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.58
Rot. Bonds6

About 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide

2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 33042666) has the molecular formula C15H14ClFN4O2S2 and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID33042666
Molecular FormulaC15H14ClFN4O2S2
Molecular Weight400.89 g/mol
Exact Mass400.02
IUPAC Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCC(=O)N(c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)s1)C1CC1
InChIInChI=1S/C15H14ClFN4O2S2/c1-8(22)21(10-3-4-10)14-19-20-15(25-14)24-7-13(23)18-9-2-5-12(17)11(16)6-9/h2,5-6,10H,3-4,7H2,1H3,(H,18,23)
InChIKeyXFHPJNRVFBAFER-UHFFFAOYSA-N
XLogP3.58
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783299
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 33042952
N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 1462681
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 33043227
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethyl]acetamide
CID 46516062
N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 1462674
N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
CID 46516917
N-cyclopropyl-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783214
N-cyclopropyl-N-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47142058
N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783264
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 87019361
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 55528968

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide (CID 33042666) is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide is CC(=O)N(c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)s1)C1CC1.
What is the InChIKey of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is XFHPJNRVFBAFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O2S2/c1-8(22)21(10-3-4-10)14-19-20-15(25-14)24-7-13(23)18-9-2-5-12(17)11(16)6-9/h2,5-6,10H,3-4,7H2,1H3,(H,18,23).
What are the key properties of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 400.89 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 33042666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).