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

C19H29ClN4O3S — CID 137094584

IUPAC6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
SMILESCNCC1CCCN1C(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C19H28N4O3S.ClH/c1-20-14-15-8-7-13-23(15)18(24)11-3-2-6-12-21-19-16-9-4-5-10-17(16)27(25,26)22-19;/h4-5,9-10,15,20H,2-3,6-8,11-14H2,1H3,(H,21,22);1H
InChIKeyGZQIJBNGWHIAFN-UHFFFAOYSA-N
MW428.99 g/mol
LogP1.92
Rot. Bonds8

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

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride (PubChem CID 137094584) has the molecular formula C19H29ClN4O3S and a molecular weight of 428.99 g/mol. Its IUPAC name is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride.

Molecular Properties

Compound Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
PubChem CID137094584
Molecular FormulaC19H29ClN4O3S
Molecular Weight428.99 g/mol
Exact Mass428.16
IUPAC Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
SMILESCNCC1CCCN1C(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C19H28N4O3S.ClH/c1-20-14-15-8-7-13-23(15)18(24)11-3-2-6-12-21-19-16-9-4-5-10-17(16)27(25,26)22-19;/h4-5,9-10,15,20H,2-3,6-8,11-14H2,1H3,(H,21,22);1H
InChIKeyGZQIJBNGWHIAFN-UHFFFAOYSA-N
XLogP1.92
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 51.92
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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 137094590
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one
CID 137064303
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
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride
CID 137122457
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
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(piperidin-3-ylmethyl)hexanamide
CID 137107082
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]hexan-1-one
CID 137313541
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766527
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 135884004
N-[3-(aminomethyl)pentan-3-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137095616

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride?
The IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride (CID 137094584) is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride.
What is the SMILES notation for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride?
The canonical SMILES for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride is CNCC1CCCN1C(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21.Cl.
What is the InChIKey of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride?
The InChIKey is GZQIJBNGWHIAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S.ClH/c1-20-14-15-8-7-13-23(15)18(24)11-3-2-6-12-21-19-16-9-4-5-10-17(16)27(25,26)22-19;/h4-5,9-10,15,20H,2-3,6-8,11-14H2,1H3,(H,21,22);1H.
What are the key properties of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride?
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride has a molecular weight of 428.99 g/mol, XLogP of 1.92, 8 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-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride is sourced from PubChem (CID 137094584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).