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

C22H25N3O5S — CID 55349746

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1OC
InChIInChI=1S/C22H25N3O5S/c1-29-18-8-7-15(13-19(18)30-2)14-23-22(26)16-9-11-25(12-10-16)21-17-5-3-4-6-20(17)31(27,28)24-21/h3-8,13,16H,9-12,14H2,1-2H3,(H,23,26)
InChIKeyRBFVKMWQBHQLIB-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.18
Rot. Bonds5

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

N-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide (PubChem CID 55349746) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
PubChem CID55349746
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1OC
InChIInChI=1S/C22H25N3O5S/c1-29-18-8-7-15(13-19(18)30-2)14-23-22(26)16-9-11-25(12-10-16)21-17-5-3-4-6-20(17)31(27,28)24-21/h3-8,13,16H,9-12,14H2,1-2H3,(H,23,26)
InChIKeyRBFVKMWQBHQLIB-UHFFFAOYSA-N
XLogP2.18
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 39971204
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
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-[(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
CID 119643786
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
N-(2-amino-2-ethylbutyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide;hydrochloride
CID 119643785
N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 20889517
N-cyclopentyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 8002141

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide (CID 55349746) is N-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The InChIKey is RBFVKMWQBHQLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-29-18-8-7-15(13-19(18)30-2)14-23-22(26)16-9-11-25(12-10-16)21-17-5-3-4-6-20(17)31(27,28)24-21/h3-8,13,16H,9-12,14H2,1-2H3,(H,23,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55349746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).