4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one

C28H31N5O3S — CID 143650508

IUPAC4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one
SMILESCN1CC[C@@H](c2n[nH]c(=O)s2)C1.Cc1cccc(-c2cc(COc3ccc(C(N)=O)cc3)cc(C)n2)c1
InChIInChI=1S/C21H20N2O2.C7H11N3OS/c1-14-4-3-5-18(10-14)20-12-16(11-15(2)23-20)13-25-19-8-6-17(7-9-19)21(22)24;1-10-3-2-5(4-10)6-8-9-7(11)12-6/h3-12H,13H2,1-2H3,(H2,22,24);5H,2-4H2,1H3,(H,9,11)/t;5-/m.1/s1
InChIKeyWHYQWCVNYSSVOE-QDXATWJZSA-N
MW517.66 g/mol
LogP4.29
Rot. Bonds6

About 4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one

4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one (PubChem CID 143650508) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one
PubChem CID143650508
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC Name4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one
SMILESCN1CC[C@@H](c2n[nH]c(=O)s2)C1.Cc1cccc(-c2cc(COc3ccc(C(N)=O)cc3)cc(C)n2)c1
InChIInChI=1S/C21H20N2O2.C7H11N3OS/c1-14-4-3-5-18(10-14)20-12-16(11-15(2)23-20)13-25-19-8-6-17(7-9-19)21(22)24;1-10-3-2-5(4-10)6-8-9-7(11)12-6/h3-12H,13H2,1-2H3,(H2,22,24);5H,2-4H2,1H3,(H,9,11)/t;5-/m.1/s1
InChIKeyWHYQWCVNYSSVOE-QDXATWJZSA-N
XLogP4.29
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(8-ethylquinolin-5-yl)methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one
CID 143650491
4-[[2-methyl-6-(2-methylphenyl)-4-pyridinyl]methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 143651019
N-[1-benzoyl-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 143650481
4-[(2-methylquinolin-4-yl)methoxy]-N-[2-(2-oxo-3H-1,3,4-thiadiazol-5-yl)cyclobutyl]benzamide
CID 143650607
N-[(3S,4R)-1-(2-hydroxyacetyl)-3-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]-4-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methoxy]benzamide
CID 143650741
4-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]thiophen-2-yl]methoxy]benzamide
CID 143286815
1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 46588183
tert-butyl N-[4-[[4-[[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamoyl]phenoxy]methyl]quinolin-2-yl]carbamate
CID 143650872
(2S)-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]azetidine-2-carboxamide
CID 175607279
4-methyl-2-[4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20990595
N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 126245971
3-(4-phenylmethoxyphenyl)benzamide
CID 152538567

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one?
The IUPAC name of 4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one (CID 143650508) is 4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one?
The canonical SMILES for 4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one is CN1CC[C@@H](c2n[nH]c(=O)s2)C1.Cc1cccc(-c2cc(COc3ccc(C(N)=O)cc3)cc(C)n2)c1.
What is the InChIKey of 4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one?
The InChIKey is WHYQWCVNYSSVOE-QDXATWJZSA-N. The full InChI is InChI=1S/C21H20N2O2.C7H11N3OS/c1-14-4-3-5-18(10-14)20-12-16(11-15(2)23-20)13-25-19-8-6-17(7-9-19)21(22)24;1-10-3-2-5(4-10)6-8-9-7(11)12-6/h3-12H,13H2,1-2H3,(H2,22,24);5H,2-4H2,1H3,(H,9,11)/t;5-/m.1/s1.
What are the key properties of 4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one?
4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one has a molecular weight of 517.66 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 143650508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).