N-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide

C20H19Cl2N3O3S — CID 4806568

IUPACN-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C20H19Cl2N3O3S/c21-15-6-5-14(17(22)11-15)12-23-20(26)13-7-9-25(10-8-13)19-16-3-1-2-4-18(16)29(27,28)24-19/h1-6,11,13H,7-10,12H2,(H,23,26)
InChIKeyLHJFUCVUSASRAN-UHFFFAOYSA-N
MW452.36 g/mol
LogP3.47
Rot. Bonds3

About N-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide

N-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide (PubChem CID 4806568) has the molecular formula C20H19Cl2N3O3S and a molecular weight of 452.36 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
PubChem CID4806568
Molecular FormulaC20H19Cl2N3O3S
Molecular Weight452.36 g/mol
Exact Mass451.05
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C20H19Cl2N3O3S/c21-15-6-5-14(17(22)11-15)12-23-20(26)13-7-9-25(10-8-13)19-16-3-1-2-4-18(16)29(27,28)24-19/h1-6,11,13H,7-10,12H2,(H,23,26)
InChIKeyLHJFUCVUSASRAN-UHFFFAOYSA-N
XLogP3.47
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 9165223
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 17419378
3-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoic acid
CID 119176968
N-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 55804404
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27515044
N-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 55349746
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 55659644
N-(2-amino-2-ethylbutyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 119643786
N-cyclopentyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 8002141
N-(2-amino-2-ethylbutyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide;hydrochloride
CID 119643785
N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 41137309
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]piperidine-4-carboxamide
CID 26458885

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide (CID 4806568) is N-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The InChIKey is LHJFUCVUSASRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3S/c21-15-6-5-14(17(22)11-15)12-23-20(26)13-7-9-25(10-8-13)19-16-3-1-2-4-18(16)29(27,28)24-19/h1-6,11,13H,7-10,12H2,(H,23,26).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide has a molecular weight of 452.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 4806568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).