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

C19H19FN6OS2 — CID 46946752

IUPAC1-[5-[[1-[(2-fluoro-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(Cc4cccc(C)c4F)n3)s2)n1
InChIInChI=1S/C19H19FN6OS2/c1-11-5-4-6-13(15(11)20)9-26-8-7-14(25-26)22-18-24-23-17(29-18)19(3,27)16-21-12(2)10-28-16/h4-8,10,27H,9H2,1-3H3,(H,22,24,25)
InChIKeyWUFDRGSZYYSXOY-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.99
Rot. Bonds6

About 1-[5-[[1-[(2-fluoro-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-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (PubChem CID 46946752) has the molecular formula C19H19FN6OS2 and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[5-[[1-[(2-fluoro-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-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
PubChem CID46946752
Molecular FormulaC19H19FN6OS2
Molecular Weight430.53 g/mol
Exact Mass430.10
IUPAC Name1-[5-[[1-[(2-fluoro-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(Cc4cccc(C)c4F)n3)s2)n1
InChIInChI=1S/C19H19FN6OS2/c1-11-5-4-6-13(15(11)20)9-26-8-7-14(25-26)22-18-24-23-17(29-18)19(3,27)16-21-12(2)10-28-16/h4-8,10,27H,9H2,1-3H3,(H,22,24,25)
InChIKeyWUFDRGSZYYSXOY-UHFFFAOYSA-N
XLogP3.99
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
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-[[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-[[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
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-[(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-[(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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[1-[(2-fluoro-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-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (CID 46946752) is 1-[5-[[1-[(2-fluoro-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-fluoro-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-fluoro-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(Cc4cccc(C)c4F)n3)s2)n1.
What is the InChIKey of 1-[5-[[1-[(2-fluoro-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 WUFDRGSZYYSXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6OS2/c1-11-5-4-6-13(15(11)20)9-26-8-7-14(25-26)22-18-24-23-17(29-18)19(3,27)16-21-12(2)10-28-16/h4-8,10,27H,9H2,1-3H3,(H,22,24,25).
What are the key properties of 1-[5-[[1-[(2-fluoro-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-fluoro-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 430.53 g/mol, XLogP of 3.99, 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-fluoro-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 46946752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).