1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

C23H27N3O3S2 — CID 27708214

IUPAC1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
SMILESCc1ccc(CSCCNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-17-6-8-18(9-7-17)16-30-15-12-24-23(27)19-10-13-26(14-11-19)22-20-4-2-3-5-21(20)31(28,29)25-22/h2-9,19H,10-16H2,1H3,(H,24,27)
InChIKeyLAZBSMXTRIWAGW-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.21
Rot. Bonds6

About 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (PubChem CID 27708214) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
PubChem CID27708214
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
SMILESCc1ccc(CSCCNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-17-6-8-18(9-7-17)16-30-15-12-24-23(27)19-10-13-26(14-11-19)22-20-4-2-3-5-21(20)31(28,29)25-22/h2-9,19H,10-16H2,1H3,(H,24,27)
InChIKeyLAZBSMXTRIWAGW-UHFFFAOYSA-N
XLogP3.21
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
CID 31425010
3-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoic acid
CID 119176968
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]piperidine-4-carboxamide
CID 26458885
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 78804949
N-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 55349746
N-(2-amino-2-ethylbutyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 119643786
N-(2,4-dimethylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 4806541
N-[(2-chlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 9165223
N-(2-amino-2-ethylbutyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide;hydrochloride
CID 119643785
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55633459
N-cyclopentyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 8002141
N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 39971204

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (CID 27708214) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is Cc1ccc(CSCCNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1.
What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The InChIKey is LAZBSMXTRIWAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-17-6-8-18(9-7-17)16-30-15-12-24-23(27)19-10-13-26(14-11-19)22-20-4-2-3-5-21(20)31(28,29)25-22/h2-9,19H,10-16H2,1H3,(H,24,27).
What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 27708214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).