2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole

C16H13FN6O3S2 — CID 144589072

IUPAC2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
SMILESNS(=O)(=O)NCc1nnc(Cc2nc3ccc(-c4ccc(F)nc4)cc3s2)o1
InChIInChI=1S/C16H13FN6O3S2/c17-13-4-2-10(7-19-13)9-1-3-11-12(5-9)27-16(21-11)6-14-22-23-15(26-14)8-20-28(18,24)25/h1-5,7,20H,6,8H2,(H2,18,24,25)
InChIKeyLCNQGADCCOLMCX-UHFFFAOYSA-N
MW420.45 g/mol
LogP1.76
Rot. Bonds6

About 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole

2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole (PubChem CID 144589072) has the molecular formula C16H13FN6O3S2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
PubChem CID144589072
Molecular FormulaC16H13FN6O3S2
Molecular Weight420.45 g/mol
Exact Mass420.05
IUPAC Name2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
SMILESNS(=O)(=O)NCc1nnc(Cc2nc3ccc(-c4ccc(F)nc4)cc3s2)o1
InChIInChI=1S/C16H13FN6O3S2/c17-13-4-2-10(7-19-13)9-1-3-11-12(5-9)27-16(21-11)6-14-22-23-15(26-14)8-20-28(18,24)25/h1-5,7,20H,6,8H2,(H2,18,24,25)
InChIKeyLCNQGADCCOLMCX-UHFFFAOYSA-N
XLogP1.76
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid
CID 90056892
5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 90056582
2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 123541479
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-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 70811696
2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
CID 90047704
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-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 90057735
2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 90079019
N-(5-methyl-1,3-thiazol-2-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 88981687
N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 88981712

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole (CID 144589072) is 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole is NS(=O)(=O)NCc1nnc(Cc2nc3ccc(-c4ccc(F)nc4)cc3s2)o1.
What is the InChIKey of 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
The InChIKey is LCNQGADCCOLMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O3S2/c17-13-4-2-10(7-19-13)9-1-3-11-12(5-9)27-16(21-11)6-14-22-23-15(26-14)8-20-28(18,24)25/h1-5,7,20H,6,8H2,(H2,18,24,25).
What are the key properties of 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole has a molecular weight of 420.45 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 144589072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).