N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide

C15H12FN5OS2 — CID 46963389

IUPACN-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2nnc(Cc3cccc(F)c3)s2)cn1
InChIInChI=1S/C15H12FN5OS2/c1-23-14-17-7-10(8-18-14)13(22)19-15-21-20-12(24-15)6-9-3-2-4-11(16)5-9/h2-5,7-8H,6H2,1H3,(H,19,21,22)
InChIKeyIFLBECOJMNDGEL-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.03
Rot. Bonds5

About N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide

N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 46963389) has the molecular formula C15H12FN5OS2 and a molecular weight of 361.43 g/mol. Its IUPAC name is N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID46963389
Molecular FormulaC15H12FN5OS2
Molecular Weight361.43 g/mol
Exact Mass361.05
IUPAC NameN-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2nnc(Cc3cccc(F)c3)s2)cn1
InChIInChI=1S/C15H12FN5OS2/c1-23-14-17-7-10(8-18-14)13(22)19-15-21-20-12(24-15)6-9-3-2-4-11(16)5-9/h2-5,7-8H,6H2,1H3,(H,19,21,22)
InChIKeyIFLBECOJMNDGEL-UHFFFAOYSA-N
XLogP3.03
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide (CID 46963389) is N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide is CSc1ncc(C(=O)Nc2nnc(Cc3cccc(F)c3)s2)cn1.
What is the InChIKey of N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is IFLBECOJMNDGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5OS2/c1-23-14-17-7-10(8-18-14)13(22)19-15-21-20-12(24-15)6-9-3-2-4-11(16)5-9/h2-5,7-8H,6H2,1H3,(H,19,21,22).
What are the key properties of N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 361.43 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 46963389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).