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

C14H13FN4O2S2 — CID 1462686

IUPACN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)NC1CC1
InChIInChI=1S/C14H13FN4O2S2/c15-9-3-1-8(2-4-9)12(21)17-13-18-19-14(23-13)22-7-11(20)16-10-5-6-10/h1-4,10H,5-7H2,(H,16,20)(H,17,18,21)
InChIKeyANYRJVUYHIRRBG-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.30
Rot. Bonds6

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

N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (PubChem CID 1462686) has the molecular formula C14H13FN4O2S2 and a molecular weight of 352.42 g/mol. Its IUPAC name is N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
PubChem CID1462686
Molecular FormulaC14H13FN4O2S2
Molecular Weight352.42 g/mol
Exact Mass352.05
IUPAC NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)NC1CC1
InChIInChI=1S/C14H13FN4O2S2/c15-9-3-1-8(2-4-9)12(21)17-13-18-19-14(23-13)22-7-11(20)16-10-5-6-10/h1-4,10H,5-7H2,(H,16,20)(H,17,18,21)
InChIKeyANYRJVUYHIRRBG-UHFFFAOYSA-N
XLogP2.30
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.30
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'}

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Related Compounds

Bcr-abl Inhibitor II
CID 3320547
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
2-(4-fluorophenyl)-N-(5-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1,3,4-thiadiazol-2-yl)acetamide
CID 7096109
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]-4-fluorobenzamide?
The IUPAC name of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (CID 1462686) is N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is O=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)NC1CC1.
What is the InChIKey of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The InChIKey is ANYRJVUYHIRRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2S2/c15-9-3-1-8(2-4-9)12(21)17-13-18-19-14(23-13)22-7-11(20)16-10-5-6-10/h1-4,10H,5-7H2,(H,16,20)(H,17,18,21).
What are the key properties of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide has a molecular weight of 352.42 g/mol, XLogP of 2.30, 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]-4-fluorobenzamide is sourced from PubChem (CID 1462686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).