N-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide

C19H15FN4O2S — CID 10475000

IUPACN-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N2N=C(c3ccccc3)SC2=N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H15FN4O2S/c1-11(25)21-16-15(12-7-9-14(20)10-8-12)22-19-24(18(16)26)23-17(27-19)13-5-3-2-4-6-13/h2-10,15-16H,1H3,(H,21,25)/t15-,16+/m1/s1
InChIKeyWPVQIMQKNTZUQK-CVEARBPZSA-N
MW382.42 g/mol
LogP2.68
Rot. Bonds3

About N-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide

N-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide (PubChem CID 10475000) has the molecular formula C19H15FN4O2S and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide
PubChem CID10475000
Molecular FormulaC19H15FN4O2S
Molecular Weight382.42 g/mol
Exact Mass382.09
IUPAC NameN-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N2N=C(c3ccccc3)SC2=N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H15FN4O2S/c1-11(25)21-16-15(12-7-9-14(20)10-8-12)22-19-24(18(16)26)23-17(27-19)13-5-3-2-4-6-13/h2-10,15-16H,1H3,(H,21,25)/t15-,16+/m1/s1
InChIKeyWPVQIMQKNTZUQK-CVEARBPZSA-N
XLogP2.68
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 11496565
N-[(2S)-1-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 60139817
N-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 67214894
N-[1-[2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 67214896
1-Cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-fluorocyclohexanecarbonyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 87491722
1-[3-[3-[(2R)-2-amino-3-methylbutanoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine
CID 87493227
1-[3-[3-(2-Amino-3-methylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine
CID 87493230
1-[3-[3-[(2S)-2-amino-2-cyclopropylacetyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine
CID 87493231
1-[3-[3-(2-Amino-2-cyclopropylacetyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine
CID 87493238
N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 87493248
1-[3-[3-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine
CID 87493608
1-[3-[3-(2-Amino-3,3-dimethylbutanoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-cyano-2-methylguanidine
CID 87493612

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide (CID 10475000) is N-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide is CC(=O)N[C@@H]1C(=O)N2N=C(c3ccccc3)SC2=N[C@@H]1c1ccc(F)cc1.
What is the InChIKey of N-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide?
The InChIKey is WPVQIMQKNTZUQK-CVEARBPZSA-N. The full InChI is InChI=1S/C19H15FN4O2S/c1-11(25)21-16-15(12-7-9-14(20)10-8-12)22-19-24(18(16)26)23-17(27-19)13-5-3-2-4-6-13/h2-10,15-16H,1H3,(H,21,25)/t15-,16+/m1/s1.
What are the key properties of N-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide?
N-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide has a molecular weight of 382.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,7R)-7-(4-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 10475000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).