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

C14H12F2N4O2S2 — CID 1462692

IUPACN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc(F)cc2F)s1)NC1CC1
InChIInChI=1S/C14H12F2N4O2S2/c15-7-1-4-9(10(16)5-7)12(22)18-13-19-20-14(24-13)23-6-11(21)17-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,17,21)(H,18,19,22)
InChIKeyUUUCQOVCDMZXKQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.44
Rot. Bonds6

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

N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide (PubChem CID 1462692) has the molecular formula C14H12F2N4O2S2 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
PubChem CID1462692
Molecular FormulaC14H12F2N4O2S2
Molecular Weight370.41 g/mol
Exact Mass370.04
IUPAC NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc(F)cc2F)s1)NC1CC1
InChIInChI=1S/C14H12F2N4O2S2/c15-7-1-4-9(10(16)5-7)12(22)18-13-19-20-14(24-13)23-6-11(21)17-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,17,21)(H,18,19,22)
InChIKeyUUUCQOVCDMZXKQ-UHFFFAOYSA-N
XLogP2.44
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide with MolForge

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Related Compounds

Bcr-abl Inhibitor II
CID 3320547
N-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-4-fluoro-benzamide
CID 1462686
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 685639
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 871615
N-(5-{[2-(cyclopropylamino)-2-oxoethyl]thio}-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 2296044
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 739607
N-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 1462698
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2-fluoro-benzamide
CID 1470434
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2,4-difluoro-benzamide
CID 1470444
2-Fluoro-N-[5-(2-oxo-2-piperidin-1-yl-ethylsulfanyl)-[1,3,4]thiadiazol-2-yl]-benzamide
CID 1470475
N-(5-(3-fluorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 4573026
N-cyclopentyl-2-((5-(2-(4-fluorophenyl)acetamido)-1,3,4-thiadiazol-2-yl)thio)acetamide
CID 7191380

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
The IUPAC name of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide (CID 1462692) is N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
The canonical SMILES for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide is O=C(CSc1nnc(NC(=O)c2ccc(F)cc2F)s1)NC1CC1.
What is the InChIKey of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
The InChIKey is UUUCQOVCDMZXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4O2S2/c15-7-1-4-9(10(16)5-7)12(22)18-13-19-20-14(24-13)23-6-11(21)17-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,17,21)(H,18,19,22).
What are the key properties of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide has a molecular weight of 370.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide is sourced from PubChem (CID 1462692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).