N-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide

C22H23BrN2O3S2 — CID 10279026

IUPACN-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccccc3s2)cc1Br
InChIInChI=1S/C22H23BrN2O3S2/c1-30(27,28)20-11-10-15(13-17(20)23)16(12-14-6-2-3-7-14)21(26)25-22-24-18-8-4-5-9-19(18)29-22/h4-5,8-11,13-14,16H,2-3,6-7,12H2,1H3,(H,24,25,26)
InChIKeyCDJWHCDZRBGAPD-UHFFFAOYSA-N
MW507.48 g/mol
LogP5.76
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide

N-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide (PubChem CID 10279026) has the molecular formula C22H23BrN2O3S2 and a molecular weight of 507.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
PubChem CID10279026
Molecular FormulaC22H23BrN2O3S2
Molecular Weight507.48 g/mol
Exact Mass506.03
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccccc3s2)cc1Br
InChIInChI=1S/C22H23BrN2O3S2/c1-30(27,28)20-11-10-15(13-17(20)23)16(12-14-6-2-3-7-14)21(26)25-22-24-18-8-4-5-9-19(18)29-22/h4-5,8-11,13-14,16H,2-3,6-7,12H2,1H3,(H,24,25,26)
InChIKeyCDJWHCDZRBGAPD-UHFFFAOYSA-N
XLogP5.76
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.48
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)propanamide;methane
CID 162198368
2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide
CID 22315256
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-quinolin-2-ylpropanamide
CID 10276120
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyrimidin-2-ylpropanamide
CID 22315196
(2R)-N-(1,3-benzothiazol-2-yl)-2-cyclopentyl-2-phenylacetamide
CID 940434
2-(3-cyano-4-methylsulfonylphenyl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 142018504
N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702
3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide
CID 122655237
3-cyclopentyl-2-(6-methylsulfonyl-3-pyridinyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 142933315
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide
CID 23394564
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyrimidin-4-ylpropanamide
CID 22315215
2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 174556517

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide (CID 10279026) is N-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide is CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccccc3s2)cc1Br.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide?
The InChIKey is CDJWHCDZRBGAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O3S2/c1-30(27,28)20-11-10-15(13-17(20)23)16(12-14-6-2-3-7-14)21(26)25-22-24-18-8-4-5-9-19(18)29-22/h4-5,8-11,13-14,16H,2-3,6-7,12H2,1H3,(H,24,25,26).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide?
N-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide has a molecular weight of 507.48 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide is sourced from PubChem (CID 10279026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).