N-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid

C20H23FN4O5S2 — CID 72949893

IUPACN-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid
SMILESCCCC(=O)NC(C(=O)NCC)c1nc2ccc(-c3ccc(F)nc3)cc2s1.O=S(O)O
InChIInChI=1S/C20H21FN4O2S.H2O3S/c1-3-5-17(26)25-18(19(27)22-4-2)20-24-14-8-6-12(10-15(14)28-20)13-7-9-16(21)23-11-13;1-4(2)3/h6-11,18H,3-5H2,1-2H3,(H,22,27)(H,25,26);(H2,1,2,3)
InChIKeyOYBGZGGYYKNXDX-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.27
Rot. Bonds7

About N-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid

N-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid (PubChem CID 72949893) has the molecular formula C20H23FN4O5S2 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid.

Molecular Properties

Compound NameN-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid
PubChem CID72949893
Molecular FormulaC20H23FN4O5S2
Molecular Weight482.56 g/mol
Exact Mass482.11
IUPAC NameN-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid
SMILESCCCC(=O)NC(C(=O)NCC)c1nc2ccc(-c3ccc(F)nc3)cc2s1.O=S(O)O
InChIInChI=1S/C20H21FN4O2S.H2O3S/c1-3-5-17(26)25-18(19(27)22-4-2)20-24-14-8-6-12(10-15(14)28-20)13-7-9-16(21)23-11-13;1-4(2)3/h6-11,18H,3-5H2,1-2H3,(H,22,27)(H,25,26);(H2,1,2,3)
InChIKeyOYBGZGGYYKNXDX-UHFFFAOYSA-N
XLogP3.27
TPSA141.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid 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-[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
[5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid
CID 90056892
2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-[(1-methylcyclopropyl)amino]-2-oxoethyl]acetamide
CID 137394696
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide
CID 137375068
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
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide
CID 122682111
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
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
N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 91198392
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
CID 90047704

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid?
The IUPAC name of N-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid (CID 72949893) is N-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid.
What is the SMILES notation for N-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid?
The canonical SMILES for N-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid is CCCC(=O)NC(C(=O)NCC)c1nc2ccc(-c3ccc(F)nc3)cc2s1.O=S(O)O.
What is the InChIKey of N-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid?
The InChIKey is OYBGZGGYYKNXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S.H2O3S/c1-3-5-17(26)25-18(19(27)22-4-2)20-24-14-8-6-12(10-15(14)28-20)13-7-9-16(21)23-11-13;1-4(2)3/h6-11,18H,3-5H2,1-2H3,(H,22,27)(H,25,26);(H2,1,2,3).
What are the key properties of N-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid?
N-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid has a molecular weight of 482.56 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)-1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxoethyl]butanamide;sulfurous acid is sourced from PubChem (CID 72949893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).