5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C18H16FN7OS2 — CID 33269877

IUPAC5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)n2nc(SCc3nnc(C(=O)NCc4ccc(F)cc4)s3)nc2n1
InChIInChI=1S/C18H16FN7OS2/c1-10-7-11(2)26-17(21-10)22-18(25-26)28-9-14-23-24-16(29-14)15(27)20-8-12-3-5-13(19)6-4-12/h3-7H,8-9H2,1-2H3,(H,20,27)
InChIKeyPUBLUEPFEMMUAG-UHFFFAOYSA-N
MW429.51 g/mol
LogP2.95
Rot. Bonds6

About 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 33269877) has the molecular formula C18H16FN7OS2 and a molecular weight of 429.51 g/mol. Its IUPAC name is 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID33269877
Molecular FormulaC18H16FN7OS2
Molecular Weight429.51 g/mol
Exact Mass429.08
IUPAC Name5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)n2nc(SCc3nnc(C(=O)NCc4ccc(F)cc4)s3)nc2n1
InChIInChI=1S/C18H16FN7OS2/c1-10-7-11(2)26-17(21-10)22-18(25-26)28-9-14-23-24-16(29-14)15(27)20-8-12-3-5-13(19)6-4-12/h3-7H,8-9H2,1-2H3,(H,20,27)
InChIKeyPUBLUEPFEMMUAG-UHFFFAOYSA-N
XLogP2.95
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 30861785
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
5-[(2,5-difluorophenyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33346022
N-[[4-(4-fluorophenoxy)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26999138
N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55989333
5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294554
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2302373
3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 3637996
5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294405
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 71696805
N-[(4-fluorophenyl)methyl]-5-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294763
N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593628

Frequently Asked Questions

What is the IUPAC name of 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 33269877) is 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1cc(C)n2nc(SCc3nnc(C(=O)NCc4ccc(F)cc4)s3)nc2n1.
What is the InChIKey of 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PUBLUEPFEMMUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7OS2/c1-10-7-11(2)26-17(21-10)22-18(25-26)28-9-14-23-24-16(29-14)15(27)20-8-12-3-5-13(19)6-4-12/h3-7H,8-9H2,1-2H3,(H,20,27).
What are the key properties of 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 429.51 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 33269877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).