(1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C32H36N4O5S — CID 71264764

IUPAC(1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N3CCN(C)C(=O)C3)cc2C)c(-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c1
InChIInChI=1S/C32H36N4O5S/c1-19-4-9-27(41-17-24-8-5-21(13-20(24)2)30(38)35-11-10-34(3)28(37)16-35)25(12-19)26-18-42-32(33-26)36-14-22-6-7-23(15-36)29(22)31(39)40/h4-5,8-9,12-13,18,22-23,29H,6-7,10-11,14-17H2,1-3H3,(H,39,40)/t22-,23+,29?
InChIKeyYDJZNEGAXZTVEF-QBDSHZSTSA-N
MW588.73 g/mol
LogP4.47
Rot. Bonds7

About (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 71264764) has the molecular formula C32H36N4O5S and a molecular weight of 588.73 g/mol. Its IUPAC name is (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID71264764
Molecular FormulaC32H36N4O5S
Molecular Weight588.73 g/mol
Exact Mass588.24
IUPAC Name(1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N3CCN(C)C(=O)C3)cc2C)c(-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c1
InChIInChI=1S/C32H36N4O5S/c1-19-4-9-27(41-17-24-8-5-21(13-20(24)2)30(38)35-11-10-34(3)28(37)16-35)25(12-19)26-18-42-32(33-26)36-14-22-6-7-23(15-36)29(22)31(39)40/h4-5,8-9,12-13,18,22-23,29H,6-7,10-11,14-17H2,1-3H3,(H,39,40)/t22-,23+,29?
InChIKeyYDJZNEGAXZTVEF-QBDSHZSTSA-N
XLogP4.47
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.73
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Related Compounds

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
(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
(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
3-[4-[2-[[4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 71515384
(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
(5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 130215199
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
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
3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 78057580
(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
[4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid
CID 144532186
[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

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 71264764) is (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1ccc(OCc2ccc(C(=O)N3CCN(C)C(=O)C3)cc2C)c(-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c1.
What is the InChIKey of (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is YDJZNEGAXZTVEF-QBDSHZSTSA-N. The full InChI is InChI=1S/C32H36N4O5S/c1-19-4-9-27(41-17-24-8-5-21(13-20(24)2)30(38)35-11-10-34(3)28(37)16-35)25(12-19)26-18-42-32(33-26)36-14-22-6-7-23(15-36)29(22)31(39)40/h4-5,8-9,12-13,18,22-23,29H,6-7,10-11,14-17H2,1-3H3,(H,39,40)/t22-,23+,29?.
What are the key properties of (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 588.73 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 71264764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).