2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide

C25H29N3O5S — CID 132617244

IUPAC2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C25H29N3O5S/c1-18(24(30)26-20-11-5-6-12-20)27(17-19-9-3-2-4-10-19)23(29)15-16-28-25(31)21-13-7-8-14-22(21)34(28,32)33/h2-4,7-10,13-14,18,20H,5-6,11-12,15-17H2,1H3,(H,26,30)
InChIKeyCGFPZLUXGLIWKD-UHFFFAOYSA-N
MW483.59 g/mol
LogP2.70
Rot. Bonds8

About 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide

2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide (PubChem CID 132617244) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
PubChem CID132617244
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C25H29N3O5S/c1-18(24(30)26-20-11-5-6-12-20)27(17-19-9-3-2-4-10-19)23(29)15-16-28-25(31)21-13-7-8-14-22(21)34(28,32)33/h2-4,7-10,13-14,18,20H,5-6,11-12,15-17H2,1H3,(H,26,30)
InChIKeyCGFPZLUXGLIWKD-UHFFFAOYSA-N
XLogP2.70
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide
CID 100553087
(2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide
CID 100527698
2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175852
2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
CID 132621835
2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249791
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 100585191
2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide
CID 132619896
N-cyclopentyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 133263950
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100589605
N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132622913
(2S)-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 100668570
N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100646044

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide (CID 132617244) is 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide?
The InChIKey is CGFPZLUXGLIWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-18(24(30)26-20-11-5-6-12-20)27(17-19-9-3-2-4-10-19)23(29)15-16-28-25(31)21-13-7-8-14-22(21)34(28,32)33/h2-4,7-10,13-14,18,20H,5-6,11-12,15-17H2,1H3,(H,26,30).
What are the key properties of 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide?
2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide has a molecular weight of 483.59 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132617244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).