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

C16H25ClN4O3S — CID 137052610

IUPACN-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCCN.Cl
InChIInChI=1S/C16H24N4O3S.ClH/c1-2-3-8-13(16(21)18-11-6-10-17)19-15-12-7-4-5-9-14(12)24(22,23)20-15;/h4-5,7,9,13H,2-3,6,8,10-11,17H2,1H3,(H,18,21)(H,19,20);1H
InChIKeyKMDDUVOUTXMKCP-UHFFFAOYSA-N
MW388.92 g/mol
LogP1.17
Rot. Bonds8

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

N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride (PubChem CID 137052610) has the molecular formula C16H25ClN4O3S and a molecular weight of 388.92 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
PubChem CID137052610
Molecular FormulaC16H25ClN4O3S
Molecular Weight388.92 g/mol
Exact Mass388.13
IUPAC NameN-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCCN.Cl
InChIInChI=1S/C16H24N4O3S.ClH/c1-2-3-8-13(16(21)18-11-6-10-17)19-15-12-7-4-5-9-14(12)24(22,23)20-15;/h4-5,7,9,13H,2-3,6,8,10-11,17H2,1H3,(H,18,21)(H,19,20);1H
InChIKeyKMDDUVOUTXMKCP-UHFFFAOYSA-N
XLogP1.17
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 51.17
H-Bond Donors ≤ 53
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

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-[1-(ethylamino)-1-oxopropan-2-yl]hexanamide
CID 135908790
(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-prop-2-ynylhexanamide
CID 135776952
(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-[(2-methylphenyl)methyl]hexanamide
CID 135667539
(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
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide
CID 136692957
(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135877124
N-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 136980047
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135894175

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride (CID 137052610) is N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCCN.Cl.
What is the InChIKey of N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride?
The InChIKey is KMDDUVOUTXMKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S.ClH/c1-2-3-8-13(16(21)18-11-6-10-17)19-15-12-7-4-5-9-14(12)24(22,23)20-15;/h4-5,7,9,13H,2-3,6,8,10-11,17H2,1H3,(H,18,21)(H,19,20);1H.
What are the key properties of N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride?
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride has a molecular weight of 388.92 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride is sourced from PubChem (CID 137052610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).