6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride

C18H27ClN4O3S — CID 137122457

IUPAC6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride
SMILESCC1CN(C(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)CCN1.Cl
InChIInChI=1S/C18H26N4O3S.ClH/c1-14-13-22(12-11-19-14)17(23)9-3-2-6-10-20-18-15-7-4-5-8-16(15)26(24,25)21-18;/h4-5,7-8,14,19H,2-3,6,9-13H2,1H3,(H,20,21);1H
InChIKeySKCDSPSTBGZNGG-UHFFFAOYSA-N
MW414.96 g/mol
LogP1.53
Rot. Bonds6

About 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride (PubChem CID 137122457) has the molecular formula C18H27ClN4O3S and a molecular weight of 414.96 g/mol. Its IUPAC name is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride.

Molecular Properties

Compound Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride
PubChem CID137122457
Molecular FormulaC18H27ClN4O3S
Molecular Weight414.96 g/mol
Exact Mass414.15
IUPAC Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride
SMILESCC1CN(C(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)CCN1.Cl
InChIInChI=1S/C18H26N4O3S.ClH/c1-14-13-22(12-11-19-14)17(23)9-3-2-6-10-20-18-15-7-4-5-8-16(15)26(24,25)21-18;/h4-5,7-8,14,19H,2-3,6,9-13H2,1H3,(H,20,21);1H
InChIKeySKCDSPSTBGZNGG-UHFFFAOYSA-N
XLogP1.53
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 51.53
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

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one
CID 137275627
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 137064315
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 137068951
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
CID 137094584
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893546
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893547
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide
CID 136935244
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride
CID 137104617
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330
1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
CID 137098179
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 135922650
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 135795973

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride?
The IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride (CID 137122457) is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride.
What is the SMILES notation for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride?
The canonical SMILES for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride is CC1CN(C(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)CCN1.Cl.
What is the InChIKey of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride?
The InChIKey is SKCDSPSTBGZNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S.ClH/c1-14-13-22(12-11-19-14)17(23)9-3-2-6-10-20-18-15-7-4-5-8-16(15)26(24,25)21-18;/h4-5,7-8,14,19H,2-3,6,9-13H2,1H3,(H,20,21);1H.
What are the key properties of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride?
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride has a molecular weight of 414.96 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride is sourced from PubChem (CID 137122457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).