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

C30H35N3O4S — CID 71265058

IUPAC3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(C(=O)N2CCCCC2)ccc1COc1ccccc1-c1csc(N2CCC(C(=O)O)C(C)C2)n1
InChIInChI=1S/C30H35N3O4S/c1-20-16-22(28(34)32-13-6-3-7-14-32)10-11-23(20)18-37-27-9-5-4-8-25(27)26-19-38-30(31-26)33-15-12-24(29(35)36)21(2)17-33/h4-5,8-11,16,19,21,24H,3,6-7,12-15,17-18H2,1-2H3,(H,35,36)
InChIKeyUIBDPPZJJGEDCF-UHFFFAOYSA-N
MW533.69 g/mol
LogP5.87
Rot. Bonds7

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

3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 71265058) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is 3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID71265058
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Name3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(C(=O)N2CCCCC2)ccc1COc1ccccc1-c1csc(N2CCC(C(=O)O)C(C)C2)n1
InChIInChI=1S/C30H35N3O4S/c1-20-16-22(28(34)32-13-6-3-7-14-32)10-11-23(20)18-37-27-9-5-4-8-25(27)26-19-38-30(31-26)33-15-12-24(29(35)36)21(2)17-33/h4-5,8-11,16,19,21,24H,3,6-7,12-15,17-18H2,1-2H3,(H,35,36)
InChIKeyUIBDPPZJJGEDCF-UHFFFAOYSA-N
XLogP5.87
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 ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
[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
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
[3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone
CID 130215240
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
[4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone
CID 130211666
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
8-[4-[3-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 71264700
4-methyl-1-[4-[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 130215163
(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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 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) is 3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is Cc1cc(C(=O)N2CCCCC2)ccc1COc1ccccc1-c1csc(N2CCC(C(=O)O)C(C)C2)n1.
What is the InChIKey of 3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is UIBDPPZJJGEDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-20-16-22(28(34)32-13-6-3-7-14-32)10-11-23(20)18-37-27-9-5-4-8-25(27)26-19-38-30(31-26)33-15-12-24(29(35)36)21(2)17-33/h4-5,8-11,16,19,21,24H,3,6-7,12-15,17-18H2,1-2H3,(H,35,36).
What are the key properties of 3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 533.69 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 71265058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).