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

C25H31N3O5S — CID 39971204

IUPACN-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
SMILESCCCCOc1ccc(CNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1OC
InChIInChI=1S/C25H31N3O5S/c1-3-4-15-33-21-10-9-18(16-22(21)32-2)17-26-25(29)19-11-13-28(14-12-19)24-20-7-5-6-8-23(20)34(30,31)27-24/h5-10,16,19H,3-4,11-15,17H2,1-2H3,(H,26,29)
InChIKeyLMQWGLJXTFRHKE-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.35
Rot. Bonds8

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

N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide (PubChem CID 39971204) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
PubChem CID39971204
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC NameN-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
SMILESCCCCOc1ccc(CNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1OC
InChIInChI=1S/C25H31N3O5S/c1-3-4-15-33-21-10-9-18(16-22(21)32-2)17-26-25(29)19-11-13-28(14-12-19)24-20-7-5-6-8-23(20)34(30,31)27-24/h5-10,16,19H,3-4,11-15,17H2,1-2H3,(H,26,29)
InChIKeyLMQWGLJXTFRHKE-UHFFFAOYSA-N
XLogP3.35
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 55349746
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]piperidine-4-carboxamide
CID 26458885
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27515044
1-N,4-N-bis[(3-methoxy-4-propoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 54777189
N-(2-butoxy-5-methoxyphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55675563
N-[(2-chlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 9165223
3-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoic acid
CID 119176968
N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide
CID 39970958
N-(2-amino-2-ethylbutyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 119643786
N-[(2,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 4806568
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 27708214
N-(2-amino-2-ethylbutyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide;hydrochloride
CID 119643785

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide (CID 39971204) is N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide is CCCCOc1ccc(CNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1OC.
What is the InChIKey of N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The InChIKey is LMQWGLJXTFRHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-3-4-15-33-21-10-9-18(16-22(21)32-2)17-26-25(29)19-11-13-28(14-12-19)24-20-7-5-6-8-23(20)34(30,31)27-24/h5-10,16,19H,3-4,11-15,17H2,1-2H3,(H,26,29).
What are the key properties of N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 39971204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).