N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride

C19H29ClN4O3S — CID 137146556

IUPACN-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CCC(N)CC1.Cl
InChIInChI=1S/C19H28N4O3S.ClH/c1-2-3-7-16(19(24)21-14-11-9-13(20)10-12-14)22-18-15-6-4-5-8-17(15)27(25,26)23-18;/h4-6,8,13-14,16H,2-3,7,9-12,20H2,1H3,(H,21,24)(H,22,23);1H
InChIKeyUQECJDIWVKOUBB-UHFFFAOYSA-N
MW428.99 g/mol
LogP2.09
Rot. Bonds6

About N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride

N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride (PubChem CID 137146556) has the molecular formula C19H29ClN4O3S and a molecular weight of 428.99 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
PubChem CID137146556
Molecular FormulaC19H29ClN4O3S
Molecular Weight428.99 g/mol
Exact Mass428.16
IUPAC NameN-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CCC(N)CC1.Cl
InChIInChI=1S/C19H28N4O3S.ClH/c1-2-3-7-16(19(24)21-14-11-9-13(20)10-12-14)22-18-15-6-4-5-8-17(15)27(25,26)23-18;/h4-6,8,13-14,16H,2-3,7,9-12,20H2,1H3,(H,21,24)(H,22,23);1H
InChIKeyUQECJDIWVKOUBB-UHFFFAOYSA-N
XLogP2.09
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-cyclopropyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135898097
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride
CID 137140916
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137052610
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137052611
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylhexanamide
CID 135776952
(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
CID 136942129
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]hexanamide
CID 135667539
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]hexanamide
CID 135908790
(2S,3S)-N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135749969
(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135877124
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide
CID 136692957

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride (CID 137146556) is N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CCC(N)CC1.Cl.
What is the InChIKey of N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride?
The InChIKey is UQECJDIWVKOUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S.ClH/c1-2-3-7-16(19(24)21-14-11-9-13(20)10-12-14)22-18-15-6-4-5-8-17(15)27(25,26)23-18;/h4-6,8,13-14,16H,2-3,7,9-12,20H2,1H3,(H,21,24)(H,22,23);1H.
What are the key properties of N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride?
N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride has a molecular weight of 428.99 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride is sourced from PubChem (CID 137146556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).