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

C20H17F2N5OS2 — CID 72713753

IUPAC1-[5-[[6-[(2,6-difluorophenyl)methyl]-2-pyridinyl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc(C(C)(O)c2nnc(Nc3cccc(Cc4c(F)cccc4F)n3)s2)n1
InChIInChI=1S/C20H17F2N5OS2/c1-11-10-29-17(23-11)20(2,28)18-26-27-19(30-18)25-16-8-3-5-12(24-16)9-13-14(21)6-4-7-15(13)22/h3-8,10,28H,9H2,1-2H3,(H,24,25,27)
InChIKeyISLFKABXVBPHQD-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.57
Rot. Bonds6

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

1-[5-[[6-[(2,6-difluorophenyl)methyl]-2-pyridinyl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (PubChem CID 72713753) has the molecular formula C20H17F2N5OS2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[5-[[6-[(2,6-difluorophenyl)methyl]-2-pyridinyl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol.

Molecular Properties

Compound Name1-[5-[[6-[(2,6-difluorophenyl)methyl]-2-pyridinyl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
PubChem CID72713753
Molecular FormulaC20H17F2N5OS2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC Name1-[5-[[6-[(2,6-difluorophenyl)methyl]-2-pyridinyl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc(C(C)(O)c2nnc(Nc3cccc(Cc4c(F)cccc4F)n3)s2)n1
InChIInChI=1S/C20H17F2N5OS2/c1-11-10-29-17(23-11)20(2,28)18-26-27-19(30-18)25-16-8-3-5-12(24-16)9-13-14(21)6-4-7-15(13)22/h3-8,10,28H,9H2,1-2H3,(H,24,25,27)
InChIKeyISLFKABXVBPHQD-UHFFFAOYSA-N
XLogP4.57
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[6-[(2,6-difluorophenyl)methyl]-2-pyridinyl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The IUPAC name of 1-[5-[[6-[(2,6-difluorophenyl)methyl]-2-pyridinyl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (CID 72713753) is 1-[5-[[6-[(2,6-difluorophenyl)methyl]-2-pyridinyl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol.
What is the SMILES notation for 1-[5-[[6-[(2,6-difluorophenyl)methyl]-2-pyridinyl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The canonical SMILES for 1-[5-[[6-[(2,6-difluorophenyl)methyl]-2-pyridinyl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is Cc1csc(C(C)(O)c2nnc(Nc3cccc(Cc4c(F)cccc4F)n3)s2)n1.
What is the InChIKey of 1-[5-[[6-[(2,6-difluorophenyl)methyl]-2-pyridinyl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The InChIKey is ISLFKABXVBPHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5OS2/c1-11-10-29-17(23-11)20(2,28)18-26-27-19(30-18)25-16-8-3-5-12(24-16)9-13-14(21)6-4-7-15(13)22/h3-8,10,28H,9H2,1-2H3,(H,24,25,27).
What are the key properties of 1-[5-[[6-[(2,6-difluorophenyl)methyl]-2-pyridinyl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
1-[5-[[6-[(2,6-difluorophenyl)methyl]-2-pyridinyl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol has a molecular weight of 445.52 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[6-[(2,6-difluorophenyl)methyl]-2-pyridinyl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is sourced from PubChem (CID 72713753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).