N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide

C22H26N2O4S — CID 45190370

IUPACN-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCC(C(=O)c3ccc(SC)cc3)C2)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-27-19-11-8-17(13-20(19)28-2)23-22(26)24-12-4-5-16(14-24)21(25)15-6-9-18(29-3)10-7-15/h6-11,13,16H,4-5,12,14H2,1-3H3,(H,23,26)
InChIKeyBRKDSHOMUXIPKN-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.55
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide

N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide (PubChem CID 45190370) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide
PubChem CID45190370
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCC(C(=O)c3ccc(SC)cc3)C2)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-27-19-11-8-17(13-20(19)28-2)23-22(26)24-12-4-5-16(14-24)21(25)15-6-9-18(29-3)10-7-15/h6-11,13,16H,4-5,12,14H2,1-3H3,(H,23,26)
InChIKeyBRKDSHOMUXIPKN-UHFFFAOYSA-N
XLogP4.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 42214526
3-(2-methoxybenzoyl)-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
CID 45228536
3-(4-methoxybenzoyl)-N-phenylpiperidine-1-carboxamide
CID 110394709
N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide
CID 90608592
1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82861069
(3,4-dimethoxyphenyl)-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methanone
CID 45188321
methyl 4-[[(3R)-3-(2-methoxybenzoyl)piperidine-1-carbonyl]amino]benzoate
CID 42394704
N-(4-fluoro-3-methoxyphenyl)azepane-1-carboxamide
CID 114839187
N-(2,4-dimethoxyphenyl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carboxamide
CID 45211600
1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea
CID 23764462
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide (CID 45190370) is N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide is COc1ccc(NC(=O)N2CCCC(C(=O)c3ccc(SC)cc3)C2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide?
The InChIKey is BRKDSHOMUXIPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-27-19-11-8-17(13-20(19)28-2)23-22(26)24-12-4-5-16(14-24)21(25)15-6-9-18(29-3)10-7-15/h6-11,13,16H,4-5,12,14H2,1-3H3,(H,23,26).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide?
N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide is sourced from PubChem (CID 45190370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).