1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide

C18H14F2N6O2S2 — CID 86575865

IUPAC1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide
SMILESCc1csc(C(C)(O)c2nnc(NC(=O)c3ccn(-c4c(F)cccc4F)n3)s2)n1
InChIInChI=1S/C18H14F2N6O2S2/c1-9-8-29-15(21-9)18(2,28)16-23-24-17(30-16)22-14(27)12-6-7-26(25-12)13-10(19)4-3-5-11(13)20/h3-8,28H,1-2H3,(H,22,24,27)
InChIKeyJYAHEVGLSVQTBF-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.28
Rot. Bonds5

About 1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide

1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide (PubChem CID 86575865) has the molecular formula C18H14F2N6O2S2 and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide
PubChem CID86575865
Molecular FormulaC18H14F2N6O2S2
Molecular Weight448.48 g/mol
Exact Mass448.06
IUPAC Name1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide
SMILESCc1csc(C(C)(O)c2nnc(NC(=O)c3ccn(-c4c(F)cccc4F)n3)s2)n1
InChIInChI=1S/C18H14F2N6O2S2/c1-9-8-29-15(21-9)18(2,28)16-23-24-17(30-16)22-14(27)12-6-7-26(25-12)13-10(19)4-3-5-11(13)20/h3-8,28H,1-2H3,(H,22,24,27)
InChIKeyJYAHEVGLSVQTBF-UHFFFAOYSA-N
XLogP3.28
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
3-fluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 56848301
(1S)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
CID 56951326
1-[5-({1-[(3,5-difluoro-2-pyridinyl)methyl]-1H-pyrazol-3-yl}amino)-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
CID 68277870
1-[5-[[1-[(3-Fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
CID 68277897
1-[5-[[1-[(3-Fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
CID 68277945
1-[5-[[1-[(6-Fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
CID 68277983
(1R)-1-[5-[[1-[(3-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
CID 89724780
3-(difluoromethyl)-1-(2-fluorophenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-5-carboxamide
CID 177207487
2-(2,4-difluorophenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 177207493
2-(2-fluorophenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 177207504
1-(2-fluorophenyl)-N-[4-(3-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 177207511

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide (CID 86575865) is 1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide is Cc1csc(C(C)(O)c2nnc(NC(=O)c3ccn(-c4c(F)cccc4F)n3)s2)n1.
What is the InChIKey of 1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide?
The InChIKey is JYAHEVGLSVQTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6O2S2/c1-9-8-29-15(21-9)18(2,28)16-23-24-17(30-16)22-14(27)12-6-7-26(25-12)13-10(19)4-3-5-11(13)20/h3-8,28H,1-2H3,(H,22,24,27).
What are the key properties of 1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide?
1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-N-[5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 86575865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).