N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine

C18H16ClFN6S2 — CID 46945954

IUPACN-[1-[(2-chloro-6-fluorophenyl)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(Cc4c(F)cccc4Cl)n3)s2)n1
InChIInChI=1S/C18H16ClFN6S2/c1-10-9-27-16(21-10)11(2)17-23-24-18(28-17)22-15-6-7-26(25-15)8-12-13(19)4-3-5-14(12)20/h3-7,9,11H,8H2,1-2H3,(H,22,24,25)
InChIKeyNWJLICZFWGWLIU-UHFFFAOYSA-N
MW434.95 g/mol
LogP5.24
Rot. Bonds6

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46945954) has the molecular formula C18H16ClFN6S2 and a molecular weight of 434.95 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID46945954
Molecular FormulaC18H16ClFN6S2
Molecular Weight434.95 g/mol
Exact Mass434.06
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)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(Cc4c(F)cccc4Cl)n3)s2)n1
InChIInChI=1S/C18H16ClFN6S2/c1-10-9-27-16(21-10)11(2)17-23-24-18(28-17)22-15-6-7-26(25-15)8-12-13(19)4-3-5-14(12)20/h3-7,9,11H,8H2,1-2H3,(H,22,24,25)
InChIKeyNWJLICZFWGWLIU-UHFFFAOYSA-N
XLogP5.24
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 19584154
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19585438
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine
CID 17023869
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine
CID 51388487
5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
CID 19584145
N-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 46945349
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine
CID 51388393
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1R)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine
CID 51388394
N-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 46945756
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 19585392
N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 46946756
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine
CID 19585490

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 46945954) is N-[1-[(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)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(Cc4c(F)cccc4Cl)n3)s2)n1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NWJLICZFWGWLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN6S2/c1-10-9-27-16(21-10)11(2)17-23-24-18(28-17)22-15-6-7-26(25-15)8-12-13(19)4-3-5-14(12)20/h3-7,9,11H,8H2,1-2H3,(H,22,24,25).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2-chloro-6-fluorophenyl)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 434.95 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)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 46945954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).