N-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine

C19H19FN6S2 — CID 46945950

IUPACN-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1csc(C(C)c2nnc(Nc3ccn(Cc4cccc(C)c4F)n3)s2)n1
InChIInChI=1S/C19H19FN6S2/c1-11-5-4-6-14(16(11)20)9-26-8-7-15(25-26)22-19-24-23-18(28-19)13(3)17-21-12(2)10-27-17/h4-8,10,13H,9H2,1-3H3,(H,22,24,25)
InChIKeyOXARHQDHXWYJTO-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.89
Rot. Bonds6

About N-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine

N-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46945950) has the molecular formula C19H19FN6S2 and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID46945950
Molecular FormulaC19H19FN6S2
Molecular Weight414.54 g/mol
Exact Mass414.11
IUPAC NameN-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1csc(C(C)c2nnc(Nc3ccn(Cc4cccc(C)c4F)n3)s2)n1
InChIInChI=1S/C19H19FN6S2/c1-11-5-4-6-14(16(11)20)9-26-8-7-15(25-26)22-19-24-23-18(28-19)13(3)17-21-12(2)10-27-17/h4-8,10,13H,9H2,1-3H3,(H,22,24,25)
InChIKeyOXARHQDHXWYJTO-UHFFFAOYSA-N
XLogP4.89
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 46945950) is N-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine is Cc1csc(C(C)c2nnc(Nc3ccn(Cc4cccc(C)c4F)n3)s2)n1.
What is the InChIKey of N-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is OXARHQDHXWYJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6S2/c1-11-5-4-6-14(16(11)20)9-26-8-7-15(25-26)22-19-24-23-18(28-19)13(3)17-21-12(2)10-27-17/h4-8,10,13H,9H2,1-3H3,(H,22,24,25).
What are the key properties of N-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 414.54 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46945950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).