N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

C19H19F2N7S — CID 46945352

IUPACN-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4cccc(F)c4F)n3)s2)n1
InChIInChI=1S/C19H19F2N7S/c1-11-9-12(2)28(25-11)13(3)18-23-24-19(29-18)22-16-7-8-27(26-16)10-14-5-4-6-15(20)17(14)21/h4-9,13H,10H2,1-3H3,(H,22,24,26)
InChIKeyLOKAUCACZISVIR-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.23
Rot. Bonds6

About N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46945352) has the molecular formula C19H19F2N7S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID46945352
Molecular FormulaC19H19F2N7S
Molecular Weight415.47 g/mol
Exact Mass415.14
IUPAC NameN-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4cccc(F)c4F)n3)s2)n1
InChIInChI=1S/C19H19F2N7S/c1-11-9-12(2)28(25-11)13(3)18-23-24-19(29-18)22-16-7-8-27(26-16)10-14-5-4-6-15(20)17(14)21/h4-9,13H,10H2,1-3H3,(H,22,24,26)
InChIKeyLOKAUCACZISVIR-UHFFFAOYSA-N
XLogP4.23
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 46945352) is N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is Cc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4cccc(F)c4F)n3)s2)n1.
What is the InChIKey of N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is LOKAUCACZISVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N7S/c1-11-9-12(2)28(25-11)13(3)18-23-24-19(29-18)22-16-7-8-27(26-16)10-14-5-4-6-15(20)17(14)21/h4-9,13H,10H2,1-3H3,(H,22,24,26).
What are the key properties of N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 415.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46945352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).