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

C18H16F2N6OS2 — CID 72713535

IUPAC1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc(C(C)(O)c2nnc(Nc3cnn(Cc4c(F)cccc4F)c3)s2)n1
InChIInChI=1S/C18H16F2N6OS2/c1-10-9-28-15(22-10)18(2,27)16-24-25-17(29-16)23-11-6-21-26(7-11)8-12-13(19)4-3-5-14(12)20/h3-7,9,27H,8H2,1-2H3,(H,23,25)
InChIKeyRUBXKEUIPGVNOW-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.83
Rot. Bonds6

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

1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (PubChem CID 72713535) has the molecular formula C18H16F2N6OS2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-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-difluorophenyl)methyl]pyrazol-4-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
PubChem CID72713535
Molecular FormulaC18H16F2N6OS2
Molecular Weight434.50 g/mol
Exact Mass434.08
IUPAC Name1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc(C(C)(O)c2nnc(Nc3cnn(Cc4c(F)cccc4F)c3)s2)n1
InChIInChI=1S/C18H16F2N6OS2/c1-10-9-28-15(22-10)18(2,27)16-24-25-17(29-16)23-11-6-21-26(7-11)8-12-13(19)4-3-5-14(12)20/h3-7,9,27H,8H2,1-2H3,(H,23,25)
InChIKeyRUBXKEUIPGVNOW-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-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-difluorophenyl)methyl]pyrazol-4-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (CID 72713535) is 1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-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-difluorophenyl)methyl]pyrazol-4-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-difluorophenyl)methyl]pyrazol-4-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is Cc1csc(C(C)(O)c2nnc(Nc3cnn(Cc4c(F)cccc4F)c3)s2)n1.
What is the InChIKey of 1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The InChIKey is RUBXKEUIPGVNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(22-10)18(2,27)16-24-25-17(29-16)23-11-6-21-26(7-11)8-12-13(19)4-3-5-14(12)20/h3-7,9,27H,8H2,1-2H3,(H,23,25).
What are the key properties of 1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-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 1-[5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is sourced from PubChem (CID 72713535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).