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

C17H27ClN4O3S — CID 137064330

IUPACN-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
SMILESCC(N)CCNC(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C17H26N4O3S.ClH/c1-13(18)10-12-19-16(22)9-3-2-6-11-20-17-14-7-4-5-8-15(14)25(23,24)21-17;/h4-5,7-8,13H,2-3,6,9-12,18H2,1H3,(H,19,22)(H,20,21);1H
InChIKeyDUQFLDNHBAIXTI-UHFFFAOYSA-N
MW402.95 g/mol
LogP1.56
Rot. Bonds9

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

N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride (PubChem CID 137064330) has the molecular formula C17H27ClN4O3S and a molecular weight of 402.95 g/mol. Its IUPAC name is N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
PubChem CID137064330
Molecular FormulaC17H27ClN4O3S
Molecular Weight402.95 g/mol
Exact Mass402.15
IUPAC NameN-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
SMILESCC(N)CCNC(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C17H26N4O3S.ClH/c1-13(18)10-12-19-16(22)9-3-2-6-11-20-17-14-7-4-5-8-15(14)25(23,24)21-17;/h4-5,7-8,13H,2-3,6,9-12,18H2,1H3,(H,19,22)(H,20,21);1H
InChIKeyDUQFLDNHBAIXTI-UHFFFAOYSA-N
XLogP1.56
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 51.56
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

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(ethylamino)ethyl]hexanamide
CID 137032650
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-2-methylpropanamide
CID 137258089
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
N-[3-(aminomethyl)pentan-3-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137095616
N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137122504
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136942132
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136966144
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
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide
CID 137050012

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride (CID 137064330) is N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride is CC(N)CCNC(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21.Cl.
What is the InChIKey of N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride?
The InChIKey is DUQFLDNHBAIXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S.ClH/c1-13(18)10-12-19-16(22)9-3-2-6-11-20-17-14-7-4-5-8-15(14)25(23,24)21-17;/h4-5,7-8,13H,2-3,6,9-12,18H2,1H3,(H,19,22)(H,20,21);1H.
What are the key properties of N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride?
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride has a molecular weight of 402.95 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride is sourced from PubChem (CID 137064330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).