3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride

C19H29ClN4O3S — CID 137047169

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride
SMILESCCCN(C(=O)CC(C)/N=C1\NS(=O)(=O)c2ccccc21)C1CCNCC1.Cl
InChIInChI=1S/C19H28N4O3S.ClH/c1-3-12-23(15-8-10-20-11-9-15)18(24)13-14(2)21-19-16-6-4-5-7-17(16)27(25,26)22-19;/h4-7,14-15,20H,3,8-13H2,1-2H3,(H,21,22);1H
InChIKeyVVBFSDNCKNICAA-UHFFFAOYSA-N
MW428.99 g/mol
LogP1.92
Rot. Bonds6

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride (PubChem CID 137047169) has the molecular formula C19H29ClN4O3S and a molecular weight of 428.99 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride
PubChem CID137047169
Molecular FormulaC19H29ClN4O3S
Molecular Weight428.99 g/mol
Exact Mass428.16
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride
SMILESCCCN(C(=O)CC(C)/N=C1\NS(=O)(=O)c2ccccc21)C1CCNCC1.Cl
InChIInChI=1S/C19H28N4O3S.ClH/c1-3-12-23(15-8-10-20-11-9-15)18(24)13-14(2)21-19-16-6-4-5-7-17(16)27(25,26)22-19;/h4-7,14-15,20H,3,8-13H2,1-2H3,(H,21,22);1H
InChIKeyVVBFSDNCKNICAA-UHFFFAOYSA-N
XLogP1.92
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide
CID 137163145
3-phenyl-N-piperidin-4-yl-N-propylbutanamide;hydrochloride
CID 119824337
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 137094577
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 137094590
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride
CID 137140916
[2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757071
3-ethyl-N-piperidin-4-yl-N-propylpentanamide;hydrochloride
CID 119824289
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119530404
N-piperidin-4-yl-2-(2-propan-2-yloxyphenyl)-N-propylacetamide
CID 119823731
(2R)-N-cyclopropyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135898097
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-piperazin-1-ylpentan-1-one
CID 137052584

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride (CID 137047169) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride is CCCN(C(=O)CC(C)/N=C1\NS(=O)(=O)c2ccccc21)C1CCNCC1.Cl.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride?
The InChIKey is VVBFSDNCKNICAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S.ClH/c1-3-12-23(15-8-10-20-11-9-15)18(24)13-14(2)21-19-16-6-4-5-7-17(16)27(25,26)22-19;/h4-7,14-15,20H,3,8-13H2,1-2H3,(H,21,22);1H.
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride has a molecular weight of 428.99 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride is sourced from PubChem (CID 137047169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).