[3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone

C30H34N2O2S — CID 130215240

IUPAC[3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCCC2)ccc1COc1ccccc1-c1csc(C2=CCC(C)CC2)n1
InChIInChI=1S/C30H34N2O2S/c1-21-10-12-23(13-11-21)29-31-27(20-35-29)26-8-4-5-9-28(26)34-19-25-15-14-24(18-22(25)2)30(33)32-16-6-3-7-17-32/h4-5,8-9,12,14-15,18,20-21H,3,6-7,10-11,13,16-17,19H2,1-2H3
InChIKeyDQXLDHGXOYCBCT-UHFFFAOYSA-N
MW486.68 g/mol
LogP7.53
Rot. Bonds6

About [3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone

[3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 130215240) has the molecular formula C30H34N2O2S and a molecular weight of 486.68 g/mol. Its IUPAC name is [3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone
PubChem CID130215240
Molecular FormulaC30H34N2O2S
Molecular Weight486.68 g/mol
Exact Mass486.23
IUPAC Name[3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCCC2)ccc1COc1ccccc1-c1csc(C2=CCC(C)CC2)n1
InChIInChI=1S/C30H34N2O2S/c1-21-10-12-23(13-11-21)29-31-27(20-35-29)26-8-4-5-9-28(26)34-19-25-15-14-24(18-22(25)2)30(33)32-16-6-3-7-17-32/h4-5,8-9,12,14-15,18,20-21H,3,6-7,10-11,13,16-17,19H2,1-2H3
InChIKeyDQXLDHGXOYCBCT-UHFFFAOYSA-N
XLogP7.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

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
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
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
(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
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
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
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
[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
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

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone (CID 130215240) is [3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone is Cc1cc(C(=O)N2CCCCC2)ccc1COc1ccccc1-c1csc(C2=CCC(C)CC2)n1.
What is the InChIKey of [3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is DQXLDHGXOYCBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2S/c1-21-10-12-23(13-11-21)29-31-27(20-35-29)26-8-4-5-9-28(26)34-19-25-15-14-24(18-22(25)2)30(33)32-16-6-3-7-17-32/h4-5,8-9,12,14-15,18,20-21H,3,6-7,10-11,13,16-17,19H2,1-2H3.
What are the key properties of [3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone?
[3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 486.68 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[2-[2-(4-methylcyclohexen-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 130215240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).