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

C16H16F2N4O2S2 — CID 1470444

IUPACN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc(F)cc2F)s1)NC1CCCC1
InChIInChI=1S/C16H16F2N4O2S2/c17-9-5-6-11(12(18)7-9)14(24)20-15-21-22-16(26-15)25-8-13(23)19-10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,19,23)(H,20,21,24)
InChIKeyXPWFEMJGQBGTLD-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.22
Rot. Bonds6

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

N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide (PubChem CID 1470444) has the molecular formula C16H16F2N4O2S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
PubChem CID1470444
Molecular FormulaC16H16F2N4O2S2
Molecular Weight398.46 g/mol
Exact Mass398.07
IUPAC NameN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc(F)cc2F)s1)NC1CCCC1
InChIInChI=1S/C16H16F2N4O2S2/c17-9-5-6-11(12(18)7-9)14(24)20-15-21-22-16(26-15)25-8-13(23)19-10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,19,23)(H,20,21,24)
InChIKeyXPWFEMJGQBGTLD-UHFFFAOYSA-N
XLogP3.22
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.22
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-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-{[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
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
4-chloro-N-[1-[[5-(ethylthio)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15945077

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
The IUPAC name of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide (CID 1470444) is N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
The canonical SMILES for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide is O=C(CSc1nnc(NC(=O)c2ccc(F)cc2F)s1)NC1CCCC1.
What is the InChIKey of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
The InChIKey is XPWFEMJGQBGTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O2S2/c17-9-5-6-11(12(18)7-9)14(24)20-15-21-22-16(26-15)25-8-13(23)19-10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,19,23)(H,20,21,24).
What are the key properties of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide has a molecular weight of 398.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide is sourced from PubChem (CID 1470444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).