[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

C22H19N3O3S — CID 7418016

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)CCCC1
InChIInChI=1S/C22H19N3O3S/c23-14-22(11-5-6-12-22)25-19(26)13-28-21(27)16-8-2-1-7-15(16)20-24-17-9-3-4-10-18(17)29-20/h1-4,7-10H,5-6,11-13H2,(H,25,26)
InChIKeyDEJSGRKFFIKZQJ-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.07
Rot. Bonds5

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 7418016) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID7418016
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)CCCC1
InChIInChI=1S/C22H19N3O3S/c23-14-22(11-5-6-12-22)25-19(26)13-28-21(27)16-8-2-1-7-15(16)20-24-17-9-3-4-10-18(17)29-20/h1-4,7-10H,5-6,11-13H2,(H,25,26)
InChIKeyDEJSGRKFFIKZQJ-UHFFFAOYSA-N
XLogP4.07
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 7418016) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is N#CC1(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is DEJSGRKFFIKZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c23-14-22(11-5-6-12-22)25-19(26)13-28-21(27)16-8-2-1-7-15(16)20-24-17-9-3-4-10-18(17)29-20/h1-4,7-10H,5-6,11-13H2,(H,25,26).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 405.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 7418016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).