3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid

C21H28N2O3S — CID 10249707

IUPAC3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid
SMILESCCc1nc2ccc(CCCNC(=O)C3(CCC(=O)O)CCCC3)cc2s1
InChIInChI=1S/C21H28N2O3S/c1-2-18-23-16-8-7-15(14-17(16)27-18)6-5-13-22-20(26)21(10-3-4-11-21)12-9-19(24)25/h7-8,14H,2-6,9-13H2,1H3,(H,22,26)(H,24,25)
InChIKeyOLZNDSGWPVBKST-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.33
Rot. Bonds9

About 3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid

3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid (PubChem CID 10249707) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid
PubChem CID10249707
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid
SMILESCCc1nc2ccc(CCCNC(=O)C3(CCC(=O)O)CCCC3)cc2s1
InChIInChI=1S/C21H28N2O3S/c1-2-18-23-16-8-7-15(14-17(16)27-18)6-5-13-22-20(26)21(10-3-4-11-21)12-9-19(24)25/h7-8,14H,2-6,9-13H2,1H3,(H,22,26)(H,24,25)
InChIKeyOLZNDSGWPVBKST-UHFFFAOYSA-N
XLogP4.33
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid?
The IUPAC name of 3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid (CID 10249707) is 3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid?
The canonical SMILES for 3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid is CCc1nc2ccc(CCCNC(=O)C3(CCC(=O)O)CCCC3)cc2s1.
What is the InChIKey of 3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid?
The InChIKey is OLZNDSGWPVBKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-2-18-23-16-8-7-15(14-17(16)27-18)6-5-13-22-20(26)21(10-3-4-11-21)12-9-19(24)25/h7-8,14H,2-6,9-13H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid?
3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid has a molecular weight of 388.53 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-ethyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid is sourced from PubChem (CID 10249707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).