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

C28H29N5O3S — CID 143651019

IUPAC4-[[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
SMILESCc1cc(COc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3c3n[nH]c(=O)s3)cc2)cc(-c2ccccc2C)n1
InChIInChI=1S/C28H29N5O3S/c1-17-6-4-5-7-22(17)24-13-19(12-18(2)29-24)16-36-21-10-8-20(9-11-21)26(34)30-25-15-33(3)14-23(25)27-31-32-28(35)37-27/h4-13,23,25H,14-16H2,1-3H3,(H,30,34)(H,32,35)/t23-,25+/m0/s1
InChIKeyHCZKMYRFMHSWQK-UKILVPOCSA-N
MW515.64 g/mol
LogP3.92
Rot. Bonds7

About 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

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 (PubChem CID 143651019) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID143651019
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC Name4-[[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
SMILESCc1cc(COc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3c3n[nH]c(=O)s3)cc2)cc(-c2ccccc2C)n1
InChIInChI=1S/C28H29N5O3S/c1-17-6-4-5-7-22(17)24-13-19(12-18(2)29-24)16-36-21-10-8-20(9-11-21)26(34)30-25-15-33(3)14-23(25)27-31-32-28(35)37-27/h4-13,23,25H,14-16H2,1-3H3,(H,30,34)(H,32,35)/t23-,25+/m0/s1
InChIKeyHCZKMYRFMHSWQK-UKILVPOCSA-N
XLogP3.92
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-hydroxy-5-methylphenyl)methoxy]-N-[(3S,4S)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 143651251
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
4-[(2-methylquinolin-4-yl)methoxy]-N-[2-(2-oxo-3H-1,3,4-thiadiazol-5-yl)cyclobutyl]benzamide
CID 143650607
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-[6-(2-oxo-3H-1,3,4-thiadiazol-5-yl)cyclohex-3-en-1-yl]benzamide
CID 143650546
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-[[2-methyl-6-(3-methylphenyl)-4-pyridinyl]methoxy]benzamide;5-[(3R)-1-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one
CID 143650508
4-[(2-benzyl-4-ethyl-1,3-thiazol-5-yl)methoxy]-N-[[(3R,4R)-1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pyrrolidin-3-yl]methyl]benzamide
CID 143651183
N-[[1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 143650486
4-[(2,5-dimethylquinolin-4-yl)methoxy]-N-[2-(2-oxo-3H-1,3,4-thiadiazol-5-yl)ethyl]benzamide
CID 143651192
4-[(2-methylquinolin-4-yl)methoxy]-N-[2-(2-oxo-3H-1,3,4-thiadiazol-5-yl)-2-phenylethyl]benzamide
CID 143650504
N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 143651052

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3c3n[nH]c(=O)s3)cc2)cc(-c2ccccc2C)n1.
What is the InChIKey of 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?
The InChIKey is HCZKMYRFMHSWQK-UKILVPOCSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-17-6-4-5-7-22(17)24-13-19(12-18(2)29-24)16-36-21-10-8-20(9-11-21)26(34)30-25-15-33(3)14-23(25)27-31-32-28(35)37-27/h4-13,23,25H,14-16H2,1-3H3,(H,30,34)(H,32,35)/t23-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 515.64 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143651019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).