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

C18H16F2N6S2 — CID 46945545

IUPACN-[1-[(2,3-difluorophenyl)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(F)c4F)n3)s2)n1
InChIInChI=1S/C18H16F2N6S2/c1-10-9-27-16(21-10)11(2)17-23-24-18(28-17)22-14-6-7-26(25-14)8-12-4-3-5-13(19)15(12)20/h3-7,9,11H,8H2,1-2H3,(H,22,24,25)
InChIKeyBLVSFWNBDXHXDJ-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.72
Rot. Bonds6

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

N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46945545) has the molecular formula C18H16F2N6S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[1-[(2,3-difluorophenyl)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-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID46945545
Molecular FormulaC18H16F2N6S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC NameN-[1-[(2,3-difluorophenyl)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(F)c4F)n3)s2)n1
InChIInChI=1S/C18H16F2N6S2/c1-10-9-27-16(21-10)11(2)17-23-24-18(28-17)22-14-6-7-26(25-14)8-12-4-3-5-13(19)15(12)20/h3-7,9,11H,8H2,1-2H3,(H,22,24,25)
InChIKeyBLVSFWNBDXHXDJ-UHFFFAOYSA-N
XLogP4.72
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1s)-1-(5-{[1-(2,6-Difluorobenzyl)-1h-Pyrazol-3-Yl]amino}-1,3,4-Thiadiazol-2-Yl)-1-(4-Methyl-1,3-Thiazol-2-Yl)ethanol
CID 46927949
Thiazole derivative 4
CID 73891136
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-pyridinyl)-1H-pyrazol-5-amine
CID 1474437
1-[5-[[1-[(2,6-Difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methylthiazol-2-yl)ethanol
CID 46946547
4-[4-(2-methylpyrazol-3-yl)phenyl]-N-(6-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 71615269
N-(3-tert-butyl-1-propylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 88875492
N-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 88875808
N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 88875879
N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 89657800
N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 89657807
N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 89657808
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-thienyl)-1H-pyrazol-5-amine
CID 1474408

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3-difluorophenyl)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-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 46945545) is N-[1-[(2,3-difluorophenyl)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-[(2,3-difluorophenyl)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-[(2,3-difluorophenyl)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(F)c4F)n3)s2)n1.
What is the InChIKey of N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BLVSFWNBDXHXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6S2/c1-10-9-27-16(21-10)11(2)17-23-24-18(28-17)22-14-6-7-26(25-14)8-12-4-3-5-13(19)15(12)20/h3-7,9,11H,8H2,1-2H3,(H,22,24,25).
What are the key properties of N-[1-[(2,3-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2,3-difluorophenyl)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 418.50 g/mol, XLogP of 4.72, 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-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46945545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).