2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid

C30H35N3O4S — CID 78057544

IUPAC2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2C)c(-c2csc(N3CCC(C(=O)O)C3C)n2)c1
InChIInChI=1S/C30H35N3O4S/c1-19-7-10-27(25(15-19)26-18-38-30(31-26)33-14-11-24(21(33)3)29(35)36)37-17-23-9-8-22(16-20(23)2)28(34)32-12-5-4-6-13-32/h7-10,15-16,18,21,24H,4-6,11-14,17H2,1-3H3,(H,35,36)
InChIKeyXSSWHLNIUWVEJQ-UHFFFAOYSA-N
MW533.69 g/mol
LogP5.93
Rot. Bonds7

About 2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid

2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 78057544) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is 2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID78057544
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Name2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2C)c(-c2csc(N3CCC(C(=O)O)C3C)n2)c1
InChIInChI=1S/C30H35N3O4S/c1-19-7-10-27(25(15-19)26-18-38-30(31-26)33-14-11-24(21(33)3)29(35)36)37-17-23-9-8-22(16-20(23)2)28(34)32-12-5-4-6-13-32/h7-10,15-16,18,21,24H,4-6,11-14,17H2,1-3H3,(H,35,36)
InChIKeyXSSWHLNIUWVEJQ-UHFFFAOYSA-N
XLogP5.93
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 71264706
(1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 130215367
3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 71265099
methyl 3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 71264634
cis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid
CID 89411730
[4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid
CID 144532205
(2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 130215138
3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 71265058
methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 130215072
(5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 130215279
cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate
CID 89411748
(5R)-3-[4-[2-[[4-(3-cyanopiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 130215230

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (CID 78057544) is 2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid is Cc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2C)c(-c2csc(N3CCC(C(=O)O)C3C)n2)c1.
What is the InChIKey of 2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is XSSWHLNIUWVEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-19-7-10-27(25(15-19)26-18-38-30(31-26)33-14-11-24(21(33)3)29(35)36)37-17-23-9-8-22(16-20(23)2)28(34)32-12-5-4-6-13-32/h7-10,15-16,18,21,24H,4-6,11-14,17H2,1-3H3,(H,35,36).
What are the key properties of 2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 533.69 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 78057544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).