1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol

C19H18F2N6OS2 — CID 46946753

IUPAC1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc(C(C)(O)c2nnc(Nc3ccn(Cc4c(F)ccc(C)c4F)n3)s2)n1
InChIInChI=1S/C19H18F2N6OS2/c1-10-4-5-13(20)12(15(10)21)8-27-7-6-14(26-27)23-18-25-24-17(30-18)19(3,28)16-22-11(2)9-29-16/h4-7,9,28H,8H2,1-3H3,(H,23,25,26)
InChIKeyUEEZLKDKFRAWIZ-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.13
Rot. Bonds6

About 1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol

1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (PubChem CID 46946753) has the molecular formula C19H18F2N6OS2 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol.

Molecular Properties

Compound Name1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
PubChem CID46946753
Molecular FormulaC19H18F2N6OS2
Molecular Weight448.52 g/mol
Exact Mass448.10
IUPAC Name1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc(C(C)(O)c2nnc(Nc3ccn(Cc4c(F)ccc(C)c4F)n3)s2)n1
InChIInChI=1S/C19H18F2N6OS2/c1-10-4-5-13(20)12(15(10)21)8-27-7-6-14(26-27)23-18-25-24-17(30-18)19(3,28)16-22-11(2)9-29-16/h4-7,9,28H,8H2,1-3H3,(H,23,25,26)
InChIKeyUEEZLKDKFRAWIZ-UHFFFAOYSA-N
XLogP4.13
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol with MolForge

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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-[[1-[(2,6-Difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methylthiazol-2-yl)ethanol
CID 72713536
1-[5-[[6-[(2,6-Difluorophenyl)methyl]-2-pyridyl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methylthiazol-2-yl)ethanol
CID 72713753
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-[(2,6-difluorophenyl)methyl]-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide
CID 72713757
N-[(2,6-difluorophenyl)methyl]-4-methyl-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
CID 42345131
(1S)-1-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
CID 46945160
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The IUPAC name of 1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (CID 46946753) is 1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol.
What is the SMILES notation for 1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The canonical SMILES for 1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is Cc1csc(C(C)(O)c2nnc(Nc3ccn(Cc4c(F)ccc(C)c4F)n3)s2)n1.
What is the InChIKey of 1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The InChIKey is UEEZLKDKFRAWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6OS2/c1-10-4-5-13(20)12(15(10)21)8-27-7-6-14(26-27)23-18-25-24-17(30-18)19(3,28)16-22-11(2)9-29-16/h4-7,9,28H,8H2,1-3H3,(H,23,25,26).
What are the key properties of 1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol has a molecular weight of 448.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[1-[(2,6-difluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is sourced from PubChem (CID 46946753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).