3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole

C30H33N3O2S — CID 156796121

IUPAC3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole
SMILESCOc1cccc(C(c2nsc(CCc3ccccc3)n2)N2CCC(c3ccccc3)CC2)c1OC
InChIInChI=1S/C30H33N3O2S/c1-34-26-15-9-14-25(29(26)35-2)28(33-20-18-24(19-21-33)23-12-7-4-8-13-23)30-31-27(36-32-30)17-16-22-10-5-3-6-11-22/h3-15,24,28H,16-21H2,1-2H3
InChIKeyMHLNWTADGQZUKB-UHFFFAOYSA-N
MW499.68 g/mol
LogP6.31
Rot. Bonds9

About 3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole

3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole (PubChem CID 156796121) has the molecular formula C30H33N3O2S and a molecular weight of 499.68 g/mol. Its IUPAC name is 3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole
PubChem CID156796121
Molecular FormulaC30H33N3O2S
Molecular Weight499.68 g/mol
Exact Mass499.23
IUPAC Name3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole
SMILESCOc1cccc(C(c2nsc(CCc3ccccc3)n2)N2CCC(c3ccccc3)CC2)c1OC
InChIInChI=1S/C30H33N3O2S/c1-34-26-15-9-14-25(29(26)35-2)28(33-20-18-24(19-21-33)23-12-7-4-8-13-23)30-31-27(36-32-30)17-16-22-10-5-3-6-11-22/h3-15,24,28H,16-21H2,1-2H3
InChIKeyMHLNWTADGQZUKB-UHFFFAOYSA-N
XLogP6.31
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole with MolForge

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Related Compounds

5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole
CID 156796129
(E)-[1-(2,3-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-2-ylidene]hydrazine
CID 156796304
1-[(2,3-dimethoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxylic acid
CID 3949062
1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 156506633
1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668406
N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane
CID 156796118
1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 3512892
1-[(2,3-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperazine
CID 3890926
1-[(2,3-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 3634513
1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3600739
1-[(5-chloro-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4007613
1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241750

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole?
The IUPAC name of 3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole (CID 156796121) is 3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole is COc1cccc(C(c2nsc(CCc3ccccc3)n2)N2CCC(c3ccccc3)CC2)c1OC.
What is the InChIKey of 3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole?
The InChIKey is MHLNWTADGQZUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2S/c1-34-26-15-9-14-25(29(26)35-2)28(33-20-18-24(19-21-33)23-12-7-4-8-13-23)30-31-27(36-32-30)17-16-22-10-5-3-6-11-22/h3-15,24,28H,16-21H2,1-2H3.
What are the key properties of 3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole?
3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole has a molecular weight of 499.68 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 156796121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).