[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate

C21H26N4O5S — CID 135920896

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
SMILESN#CC1(NC(=O)COC(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)CCCC1
InChIInChI=1S/C21H26N4O5S/c22-15-21(11-5-6-12-21)24-18(26)14-30-19(27)10-2-1-7-13-23-20-16-8-3-4-9-17(16)31(28,29)25-20/h3-4,8-9H,1-2,5-7,10-14H2,(H,23,25)(H,24,26)
InChIKeyFFGKCYWRFAZIBS-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.78
Rot. Bonds9

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate (PubChem CID 135920896) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
PubChem CID135920896
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
SMILESN#CC1(NC(=O)COC(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)CCCC1
InChIInChI=1S/C21H26N4O5S/c22-15-21(11-5-6-12-21)24-18(26)14-30-19(27)10-2-1-7-13-23-20-16-8-3-4-9-17(16)31(28,29)25-20/h3-4,8-9H,1-2,5-7,10-14H2,(H,23,25)(H,24,26)
InChIKeyFFGKCYWRFAZIBS-UHFFFAOYSA-N
XLogP1.78
TPSA137.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 136967089
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766493
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925606
(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649
naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925632
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925634
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 7659084
2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925635
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135729820
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630
[(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135949698
[2-(4-tert-butylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135889385

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate (CID 135920896) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate is N#CC1(NC(=O)COC(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
The InChIKey is FFGKCYWRFAZIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c22-15-21(11-5-6-12-21)24-18(26)14-30-19(27)10-2-1-7-13-23-20-16-8-3-4-9-17(16)31(28,29)25-20/h3-4,8-9H,1-2,5-7,10-14H2,(H,23,25)(H,24,26).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate has a molecular weight of 446.53 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate is sourced from PubChem (CID 135920896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).