2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide

C21H24F3N5O6S3 — CID 159743404

IUPAC2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
SMILESNS(=O)(=O)CCNC(=O)C(c1nc2ccc(C(=O)CCCc3cnc[nH]3)cc2s1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C21H24F3N5O6S3/c22-21(23,24)6-8-37(32,33)18(19(31)27-7-9-38(25,34)35)20-29-15-5-4-13(10-17(15)36-20)16(30)3-1-2-14-11-26-12-28-14/h4-5,10-12,18H,1-3,6-9H2,(H,26,28)(H,27,31)(H2,25,34,35)
InChIKeyNCTANZLEMUADAK-UHFFFAOYSA-N
MW595.65 g/mol
LogP2.04
Rot. Bonds13

About 2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide

2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide (PubChem CID 159743404) has the molecular formula C21H24F3N5O6S3 and a molecular weight of 595.65 g/mol. Its IUPAC name is 2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide.

Molecular Properties

Compound Name2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
PubChem CID159743404
Molecular FormulaC21H24F3N5O6S3
Molecular Weight595.65 g/mol
Exact Mass595.08
IUPAC Name2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
SMILESNS(=O)(=O)CCNC(=O)C(c1nc2ccc(C(=O)CCCc3cnc[nH]3)cc2s1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C21H24F3N5O6S3/c22-21(23,24)6-8-37(32,33)18(19(31)27-7-9-38(25,34)35)20-29-15-5-4-13(10-17(15)36-20)16(30)3-1-2-14-11-26-12-28-14/h4-5,10-12,18H,1-3,6-9H2,(H,26,28)(H,27,31)(H2,25,34,35)
InChIKeyNCTANZLEMUADAK-UHFFFAOYSA-N
XLogP2.04
TPSA182.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide
CID 123822474
4,4,4-trifluoro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide
CID 83059991
2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 147887786
4-amino-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylpentanamide
CID 65232151
2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide
CID 144557165
2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid
CID 160515290
4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 138374764
N-[2-(1H-imidazol-5-yl)ethyl]-1-benzothiophene-6-carboxamide
CID 91382735
2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide
CID 65231137
methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate
CID 65231275
methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-(3,3,3-trifluoropropylsulfonyl)ethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate
CID 122681605
4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 138374766

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The IUPAC name of 2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide (CID 159743404) is 2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide.
What is the SMILES notation for 2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The canonical SMILES for 2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide is NS(=O)(=O)CCNC(=O)C(c1nc2ccc(C(=O)CCCc3cnc[nH]3)cc2s1)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
The InChIKey is NCTANZLEMUADAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O6S3/c22-21(23,24)6-8-37(32,33)18(19(31)27-7-9-38(25,34)35)20-29-15-5-4-13(10-17(15)36-20)16(30)3-1-2-14-11-26-12-28-14/h4-5,10-12,18H,1-3,6-9H2,(H,26,28)(H,27,31)(H2,25,34,35).
What are the key properties of 2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide?
2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide has a molecular weight of 595.65 g/mol, XLogP of 2.04, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1H-imidazol-5-yl)butanoyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide is sourced from PubChem (CID 159743404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).