N-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide

C20H22FN5O4S2 — CID 72950064

IUPACN-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide
SMILESCCCC(=O)NC(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C20H22FN5O4S2/c1-2-3-17(27)26-18(19(28)23-8-9-32(22,29)30)20-25-14-6-4-12(10-15(14)31-20)13-5-7-16(21)24-11-13/h4-7,10-11,18H,2-3,8-9H2,1H3,(H,23,28)(H,26,27)(H2,22,29,30)
InChIKeySOHDTVKWPDYKIR-UHFFFAOYSA-N
MW479.56 g/mol
LogP1.86
Rot. Bonds9

About N-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide

N-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide (PubChem CID 72950064) has the molecular formula C20H22FN5O4S2 and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide.

Molecular Properties

Compound NameN-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide
PubChem CID72950064
Molecular FormulaC20H22FN5O4S2
Molecular Weight479.56 g/mol
Exact Mass479.11
IUPAC NameN-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide
SMILESCCCC(=O)NC(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C20H22FN5O4S2/c1-2-3-17(27)26-18(19(28)23-8-9-32(22,29)30)20-25-14-6-4-12(10-15(14)31-20)13-5-7-16(21)24-11-13/h4-7,10-11,18H,2-3,8-9H2,1H3,(H,23,28)(H,26,27)(H2,22,29,30)
InChIKeySOHDTVKWPDYKIR-UHFFFAOYSA-N
XLogP1.86
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89961969
2-methylsulfonyl-2-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 89961977
N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide
CID 155557380
2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide
CID 89963108
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 118226885
2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 118226924
US10173991, Example 57
CID 118226926
N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide
CID 122624264
US10173991, Example 56
CID 122681886
US10173991, Example 608
CID 137375044
2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 138609447
2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide
CID 138632268

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide?
The IUPAC name of N-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide (CID 72950064) is N-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide.
What is the SMILES notation for N-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide?
The canonical SMILES for N-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide is CCCC(=O)NC(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(F)nc3)cc2s1.
What is the InChIKey of N-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide?
The InChIKey is SOHDTVKWPDYKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4S2/c1-2-3-17(27)26-18(19(28)23-8-9-32(22,29)30)20-25-14-6-4-12(10-15(14)31-20)13-5-7-16(21)24-11-13/h4-7,10-11,18H,2-3,8-9H2,1H3,(H,23,28)(H,26,27)(H2,22,29,30).
What are the key properties of N-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide?
N-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide has a molecular weight of 479.56 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-oxo-2-(2-sulfamoylethylamino)ethyl]butanamide is sourced from PubChem (CID 72950064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).