N-[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[methoxy-(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine

C18H16F2N6OS2 — CID 46946352

IUPACN-[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[methoxy-(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCOC(c1nc(C)cs1)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1
InChIInChI=1S/C18H16F2N6OS2/c1-10-9-28-16(21-10)15(27-2)17-23-24-18(29-17)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,15H,8H2,1-2H3,(H,22,24,25)
InChIKeyTVHQRALOXACYAN-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.31
Rot. Bonds7

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

N-[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[methoxy-(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46946352) has the molecular formula C18H16F2N6OS2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[methoxy-(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[methoxy-(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID46946352
Molecular FormulaC18H16F2N6OS2
Molecular Weight434.50 g/mol
Exact Mass434.08
IUPAC NameN-[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[methoxy-(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCOC(c1nc(C)cs1)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1
InChIInChI=1S/C18H16F2N6OS2/c1-10-9-28-16(21-10)15(27-2)17-23-24-18(29-17)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,15H,8H2,1-2H3,(H,22,24,25)
InChIKeyTVHQRALOXACYAN-UHFFFAOYSA-N
XLogP4.31
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
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
1-[5-[[1-[(2,6-Difluorophenyl)methyl]pyrazol-4-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methylthiazol-2-yl)ethanol
CID 72713535
1-[5-[[4-[(2,6-Difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methylthiazol-2-yl)ethanol
CID 72713754
1-[5-[[5-Cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methylthiazol-2-yl)ethanol
CID 72713755
1-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-amine
CID 71969692
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-[1-(4-fluorobenzyl)-1H-pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
CID 26329117
N-[(2,6-difluorophenyl)methyl]-4-methyl-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
CID 42345131
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
CID 42365073
5-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazol-2-amine
CID 56852270
1-(1-Methylpyrazol-3-yl)-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]urea
CID 71973689
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[(1S)-1-phenylethyl]pyrazol-3-amine
CID 97228653

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[methoxy-(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[methoxy-(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 46946352) is N-[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[methoxy-(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[methoxy-(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[methoxy-(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine is COC(c1nc(C)cs1)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1.
What is the InChIKey of N-[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[methoxy-(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is TVHQRALOXACYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6OS2/c1-10-9-28-16(21-10)15(27-2)17-23-24-18(29-17)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,15H,8H2,1-2H3,(H,22,24,25).
What are the key properties of N-[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[methoxy-(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[methoxy-(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 434.50 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[methoxy-(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46946352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).