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

C19H16FN3O2S2 — CID 4288095

IUPACN-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nnc(SCC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C19H16FN3O2S2/c20-15-9-7-14(8-10-15)16(24)12-26-19-23-22-18(27-19)21-17(25)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11-12H2,(H,21,22,25)
InChIKeyQGNJDJJFWLWOMP-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.22
Rot. Bonds8

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

N-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 4288095) has the molecular formula C19H16FN3O2S2 and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
PubChem CID4288095
Molecular FormulaC19H16FN3O2S2
Molecular Weight401.49 g/mol
Exact Mass401.07
IUPAC NameN-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nnc(SCC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C19H16FN3O2S2/c20-15-9-7-14(8-10-15)16(24)12-26-19-23-22-18(27-19)21-17(25)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11-12H2,(H,21,22,25)
InChIKeyQGNJDJJFWLWOMP-UHFFFAOYSA-N
XLogP4.22
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.22
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

Bcr-abl Inhibitor II
CID 3320547
3-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3669135
2-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 878365
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 685639
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 739607
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 839901
N-(5-{[2-(2-naphthyl)-2-oxoethyl]thio}-1,3,4-thiadiazol-2-yl)-3-phenylacrylamide
CID 2294457
N-(5-{[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)propanamide
CID 3157351
N-(5-(3-fluorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 4573026
2,6-difluoro-N-{5-[({[(4-fluorophenyl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892357
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
CID 1871088
N-{5-[(2-oxopropyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-3-phenylpropanamide
CID 892951

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 4288095) is N-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1nnc(SCC(=O)c2ccc(F)cc2)s1.
What is the InChIKey of N-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The InChIKey is QGNJDJJFWLWOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S2/c20-15-9-7-14(8-10-15)16(24)12-26-19-23-22-18(27-19)21-17(25)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11-12H2,(H,21,22,25).
What are the key properties of N-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
N-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 401.49 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 4288095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).