1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide

C26H32N4O3S — CID 5215766

IUPAC1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)C2CCCN(c3nc(Cc4ccccc4)ns3)C2)cc1OC
InChIInChI=1S/C26H32N4O3S/c1-29(15-13-20-11-12-22(32-2)23(16-20)33-3)25(31)21-10-7-14-30(18-21)26-27-24(28-34-26)17-19-8-5-4-6-9-19/h4-6,8-9,11-12,16,21H,7,10,13-15,17-18H2,1-3H3
InChIKeyPWLLSFHHOHWXPS-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.06
Rot. Bonds9

About 1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide

1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide (PubChem CID 5215766) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide
PubChem CID5215766
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)C2CCCN(c3nc(Cc4ccccc4)ns3)C2)cc1OC
InChIInChI=1S/C26H32N4O3S/c1-29(15-13-20-11-12-22(32-2)23(16-20)33-3)25(31)21-10-7-14-30(18-21)26-27-24(28-34-26)17-19-8-5-4-6-9-19/h4-6,8-9,11-12,16,21H,7,10,13-15,17-18H2,1-3H3
InChIKeyPWLLSFHHOHWXPS-UHFFFAOYSA-N
XLogP4.06
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid
CID 5236137
1-[4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3899521
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-propylpiperidine-3-carboxamide
CID 4552243
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 3927173
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N,N-dipropylpiperidine-3-carboxamide
CID 42775904
(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[(2S)-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 7397492
[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 3478297
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide
CID 3543809
(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-pentylpiperidine-3-carboxamide
CID 7499362
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylbenzoyl)-N-methylpiperidine-3-carboxamide
CID 55790309
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 3916924
[(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7414456

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide (CID 5215766) is 1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide is COc1ccc(CCN(C)C(=O)C2CCCN(c3nc(Cc4ccccc4)ns3)C2)cc1OC.
What is the InChIKey of 1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide?
The InChIKey is PWLLSFHHOHWXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-29(15-13-20-11-12-22(32-2)23(16-20)33-3)25(31)21-10-7-14-30(18-21)26-27-24(28-34-26)17-19-8-5-4-6-9-19/h4-6,8-9,11-12,16,21H,7,10,13-15,17-18H2,1-3H3.
What are the key properties of 1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide?
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 480.63 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 5215766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).