5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

C21H17FN6S2 — CID 24592232

IUPAC5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nnc(NCc3ccc(F)cc3)s2)c1C#N
InChIInChI=1S/C21H17FN6S2/c1-14-18(11-23)19(28(27-14)17-5-3-2-4-6-17)13-29-21-26-25-20(30-21)24-12-15-7-9-16(22)10-8-15/h2-10H,12-13H2,1H3,(H,24,25)
InChIKeyXILUDVHWNGYKAG-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.95
Rot. Bonds7

About 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 24592232) has the molecular formula C21H17FN6S2 and a molecular weight of 436.54 g/mol. Its IUPAC name is 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
PubChem CID24592232
Molecular FormulaC21H17FN6S2
Molecular Weight436.54 g/mol
Exact Mass436.09
IUPAC Name5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nnc(NCc3ccc(F)cc3)s2)c1C#N
InChIInChI=1S/C21H17FN6S2/c1-14-18(11-23)19(28(27-14)17-5-3-2-4-6-17)13-29-21-26-25-20(30-21)24-12-15-7-9-16(22)10-8-15/h2-10H,12-13H2,1H3,(H,24,25)
InChIKeyXILUDVHWNGYKAG-UHFFFAOYSA-N
XLogP4.95
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 43040518
N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2113200
5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 41457859
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 17421626
N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826482
3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile
CID 24619016
N-ethyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 42045358
2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 3550353
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27067460
N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24666079
3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
CID 136706563
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 24519650

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (CID 24592232) is 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(CSc2nnc(NCc3ccc(F)cc3)s2)c1C#N.
What is the InChIKey of 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is XILUDVHWNGYKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6S2/c1-14-18(11-23)19(28(27-14)17-5-3-2-4-6-17)13-29-21-26-25-20(30-21)24-12-15-7-9-16(22)10-8-15/h2-10H,12-13H2,1H3,(H,24,25).
What are the key properties of 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile has a molecular weight of 436.54 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 24592232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).