N-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide

C19H24N4O3S — CID 136967089

IUPACN-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESN#CC1(NC(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)CCCC1
InChIInChI=1S/C19H24N4O3S/c20-14-19(11-5-6-12-19)22-17(24)10-2-1-7-13-21-18-15-8-3-4-9-16(15)27(25,26)23-18/h3-4,8-9H,1-2,5-7,10-13H2,(H,21,23)(H,22,24)
InChIKeySERYLALXDWEOKJ-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.24
Rot. Bonds7

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

N-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (PubChem CID 136967089) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.

Molecular Properties

Compound NameN-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
PubChem CID136967089
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESN#CC1(NC(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)CCCC1
InChIInChI=1S/C19H24N4O3S/c20-14-19(11-5-6-12-19)22-17(24)10-2-1-7-13-21-18-15-8-3-4-9-16(15)27(25,26)23-18/h3-4,8-9H,1-2,5-7,10-13H2,(H,21,23)(H,22,24)
InChIKeySERYLALXDWEOKJ-UHFFFAOYSA-N
XLogP2.24
TPSA111.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135920896
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766493
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-pyridin-2-ylhexanamide
CID 137263923
N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135869290
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(ethylamino)ethyl]hexanamide
CID 137032650
N-[3-(aminomethyl)pentan-3-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137095616
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(piperidin-3-ylmethyl)hexanamide
CID 137107082
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)hexanamide
CID 135857702
N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135995508

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The IUPAC name of N-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (CID 136967089) is N-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.
What is the SMILES notation for N-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The canonical SMILES for N-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is N#CC1(NC(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)CCCC1.
What is the InChIKey of N-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The InChIKey is SERYLALXDWEOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c20-14-19(11-5-6-12-19)22-17(24)10-2-1-7-13-21-18-15-8-3-4-9-16(15)27(25,26)23-18/h3-4,8-9H,1-2,5-7,10-13H2,(H,21,23)(H,22,24).
What are the key properties of N-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
N-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide has a molecular weight of 388.49 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopentyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is sourced from PubChem (CID 136967089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).