2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide

C24H26ClN3O5S — CID 132619896

IUPAC2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H26ClN3O5S/c1-16(23(30)26-19-6-2-3-7-19)27(14-17-10-12-18(25)13-11-17)22(29)15-28-24(31)20-8-4-5-9-21(20)34(28,32)33/h4-5,8-13,16,19H,2-3,6-7,14-15H2,1H3,(H,26,30)
InChIKeyPHRKXENRGJKCTG-UHFFFAOYSA-N
MW504.01 g/mol
LogP2.96
Rot. Bonds7

About 2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide

2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 132619896) has the molecular formula C24H26ClN3O5S and a molecular weight of 504.01 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID132619896
Molecular FormulaC24H26ClN3O5S
Molecular Weight504.01 g/mol
Exact Mass503.13
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H26ClN3O5S/c1-16(23(30)26-19-6-2-3-7-19)27(14-17-10-12-18(25)13-11-17)22(29)15-28-24(31)20-8-4-5-9-21(20)34(28,32)33/h4-5,8-13,16,19H,2-3,6-7,14-15H2,1H3,(H,26,30)
InChIKeyPHRKXENRGJKCTG-UHFFFAOYSA-N
XLogP2.96
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylbutanamide
CID 132621837
(2S)-2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100680405
2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132945116
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 100562682
2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
CID 132617244
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
CID 132619598
(2R)-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100501649
(2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide
CID 100553087
N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 133247359
2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249692
2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
CID 132621835
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100617932

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide (CID 132619896) is 2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is PHRKXENRGJKCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O5S/c1-16(23(30)26-19-6-2-3-7-19)27(14-17-10-12-18(25)13-11-17)22(29)15-28-24(31)20-8-4-5-9-21(20)34(28,32)33/h4-5,8-13,16,19H,2-3,6-7,14-15H2,1H3,(H,26,30).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 504.01 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132619896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).