2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride

C18H27ClN4O3S — CID 137140916

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CCCNC1.Cl
InChIInChI=1S/C18H26N4O3S.ClH/c1-2-3-9-15(18(23)20-13-7-6-11-19-12-13)21-17-14-8-4-5-10-16(14)26(24,25)22-17;/h4-5,8,10,13,15,19H,2-3,6-7,9,11-12H2,1H3,(H,20,23)(H,21,22);1H
InChIKeyBDDNACMXOQDLQD-UHFFFAOYSA-N
MW414.96 g/mol
LogP1.57
Rot. Bonds6

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride (PubChem CID 137140916) has the molecular formula C18H27ClN4O3S and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride
PubChem CID137140916
Molecular FormulaC18H27ClN4O3S
Molecular Weight414.96 g/mol
Exact Mass414.15
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CCCNC1.Cl
InChIInChI=1S/C18H26N4O3S.ClH/c1-2-3-9-15(18(23)20-13-7-6-11-19-12-13)21-17-14-8-4-5-10-16(14)26(24,25)22-17;/h4-5,8,10,13,15,19H,2-3,6-7,9,11-12H2,1H3,(H,20,23)(H,21,22);1H
InChIKeyBDDNACMXOQDLQD-UHFFFAOYSA-N
XLogP1.57
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;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
N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137146556
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137052610
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylhexanamide
CID 135776952
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137052611
(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
N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135767246
(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)-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 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride (CID 137140916) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CCCNC1.Cl.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride?
The InChIKey is BDDNACMXOQDLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S.ClH/c1-2-3-9-15(18(23)20-13-7-6-11-19-12-13)21-17-14-8-4-5-10-16(14)26(24,25)22-17;/h4-5,8,10,13,15,19H,2-3,6-7,9,11-12H2,1H3,(H,20,23)(H,21,22);1H.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride has a molecular weight of 414.96 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride is sourced from PubChem (CID 137140916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).