[5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid

C18H14FN5O3S — CID 90056892

IUPAC[5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid
SMILESCC(c1nnc(CNC(=O)O)o1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C18H14FN5O3S/c1-9(16-24-23-15(27-16)8-21-18(25)26)17-22-12-4-2-10(6-13(12)28-17)11-3-5-14(19)20-7-11/h2-7,9,21H,8H2,1H3,(H,25,26)
InChIKeyPTJKTGRMJSCMBW-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.80
Rot. Bonds5

About [5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid

[5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid (PubChem CID 90056892) has the molecular formula C18H14FN5O3S and a molecular weight of 399.41 g/mol. Its IUPAC name is [5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid
PubChem CID90056892
Molecular FormulaC18H14FN5O3S
Molecular Weight399.41 g/mol
Exact Mass399.08
IUPAC Name[5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid
SMILESCC(c1nnc(CNC(=O)O)o1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C18H14FN5O3S/c1-9(16-24-23-15(27-16)8-21-18(25)26)17-22-12-4-2-10(6-13(12)28-17)11-3-5-14(19)20-7-11/h2-7,9,21H,8H2,1H3,(H,25,26)
InChIKeyPTJKTGRMJSCMBW-UHFFFAOYSA-N
XLogP3.80
TPSA114.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide
CID 72947548
2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole
CID 122658060
2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 144589072
5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 123626603
2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide
CID 90057547
2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
CID 90047704
N-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid
CID 72949893
2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 123541479
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 118226926
2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide
CID 137394646
2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 90057735
2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 147563095

Frequently Asked Questions

What is the IUPAC name of [5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid?
The IUPAC name of [5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid (CID 90056892) is [5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid?
The canonical SMILES for [5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid is CC(c1nnc(CNC(=O)O)o1)c1nc2ccc(-c3ccc(F)nc3)cc2s1.
What is the InChIKey of [5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid?
The InChIKey is PTJKTGRMJSCMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3S/c1-9(16-24-23-15(27-16)8-21-18(25)26)17-22-12-4-2-10(6-13(12)28-17)11-3-5-14(19)20-7-11/h2-7,9,21H,8H2,1H3,(H,25,26).
What are the key properties of [5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid?
[5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid has a molecular weight of 399.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid is sourced from PubChem (CID 90056892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).