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

C25H28N4O3S2 — CID 137317923

IUPAC1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one
SMILESO=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C25H28N4O3S2/c30-23(29-17-9-7-12-20(29)25-27-19-11-4-5-13-21(19)33-25)15-2-1-8-16-26-24-18-10-3-6-14-22(18)34(31,32)28-24/h3-6,10-11,13-14,20H,1-2,7-9,12,15-17H2,(H,26,28)
InChIKeyAPNSIZPWVVYXAS-UHFFFAOYSA-N
MW496.66 g/mol
LogP4.65
Rot. Bonds7

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

1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one (PubChem CID 137317923) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one
PubChem CID137317923
Molecular FormulaC25H28N4O3S2
Molecular Weight496.66 g/mol
Exact Mass496.16
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one
SMILESO=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C25H28N4O3S2/c30-23(29-17-9-7-12-20(29)25-27-19-11-4-5-13-21(19)33-25)15-2-1-8-16-26-24-18-10-3-6-14-22(18)34(31,32)28-24/h3-6,10-11,13-14,20H,1-2,7-9,12,15-17H2,(H,26,28)
InChIKeyAPNSIZPWVVYXAS-UHFFFAOYSA-N
XLogP4.65
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one 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

1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
CID 136784109
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one
CID 137275627
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476
3-[3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 45353979
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one
CID 137064303
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 25388512
4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-cycloheptyl-4-oxobutanamide
CID 28916671
2-(1,3-benzothiazol-2-ylmethoxy)-1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 25443579
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one
CID 31791984
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 31791685
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one (CID 137317923) is 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one is O=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)N1CCCCC1c1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one?
The InChIKey is APNSIZPWVVYXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c30-23(29-17-9-7-12-20(29)25-27-19-11-4-5-13-21(19)33-25)15-2-1-8-16-26-24-18-10-3-6-14-22(18)34(31,32)28-24/h3-6,10-11,13-14,20H,1-2,7-9,12,15-17H2,(H,26,28).
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one?
1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one has a molecular weight of 496.66 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one is sourced from PubChem (CID 137317923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).