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

C18H16F2N6OS2 — CID 46927949

IUPAC(1S)-1-[5-[[1-[(2,6-difluorophenyl)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)cccc4F)n3)s2)n1
InChIInChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1
InChIKeyUXRSVTXAGGLLHU-SFHVURJKSA-N
MW434.50 g/mol
LogP3.83
Rot. Bonds6

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

(1S)-1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (PubChem CID 46927949) has the molecular formula C18H16F2N6OS2 and a molecular weight of 434.50 g/mol. Its IUPAC name is (1S)-1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
PubChem CID46927949
Molecular FormulaC18H16F2N6OS2
Molecular Weight434.50 g/mol
Exact Mass434.08
IUPAC Name(1S)-1-[5-[[1-[(2,6-difluorophenyl)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)cccc4F)n3)s2)n1
InChIInChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1
InChIKeyUXRSVTXAGGLLHU-SFHVURJKSA-N
XLogP3.83
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-thienyl)-1H-pyrazol-5-amine
CID 1474408
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-[3-[[4-[3-Fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4,5,6,7-tetrahydroindazol-2-yl]-2-methylpropan-2-ol
CID 155533472
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
2-(3-{4-methyl-2-[(2,3,6-trifluorobenzyl)amino]-1,3-thiazol-5-yl}-1H-pyrazol-1-yl)ethanol
CID 42167147

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The IUPAC name of (1S)-1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (CID 46927949) is (1S)-1-[5-[[1-[(2,6-difluorophenyl)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 (1S)-1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The canonical SMILES for (1S)-1-[5-[[1-[(2,6-difluorophenyl)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)cccc4F)n3)s2)n1.
What is the InChIKey of (1S)-1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The InChIKey is UXRSVTXAGGLLHU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1.
What are the key properties of (1S)-1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
(1S)-1-[5-[[1-[(2,6-difluorophenyl)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 434.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[[1-[(2,6-difluorophenyl)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 46927949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).