(2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol

C29H28Cl2N2O3S — CID 121429047

IUPAC(2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol
SMILESO[C@]1(c2nc3ccccc3s2)CCC2CC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC1C2
InChIInChI=1S/C29H28Cl2N2O3S/c30-21-4-3-5-22(31)25(21)26-20(27(36-33-26)17-8-9-17)15-35-19-13-16-10-11-29(34,18(12-16)14-19)28-32-23-6-1-2-7-24(23)37-28/h1-7,16-19,34H,8-15H2/t16?,18?,19?,29-/m1/s1
InChIKeyDBVUXIWIZGOIPB-BDQLYIHLSA-N
MW555.53 g/mol
LogP8.12
Rot. Bonds6

About (2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol

(2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol (PubChem CID 121429047) has the molecular formula C29H28Cl2N2O3S and a molecular weight of 555.53 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol
PubChem CID121429047
Molecular FormulaC29H28Cl2N2O3S
Molecular Weight555.53 g/mol
Exact Mass554.12
IUPAC Name(2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol
SMILESO[C@]1(c2nc3ccccc3s2)CCC2CC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC1C2
InChIInChI=1S/C29H28Cl2N2O3S/c30-21-4-3-5-22(31)25(21)26-20(27(36-33-26)17-8-9-17)15-35-19-13-16-10-11-29(34,18(12-16)14-19)28-32-23-6-1-2-7-24(23)37-28/h1-7,16-19,34H,8-15H2/t16?,18?,19?,29-/m1/s1
InChIKeyDBVUXIWIZGOIPB-BDQLYIHLSA-N
XLogP8.12
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.53
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol with MolForge

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Related Compounds

(1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol
CID 121410770
(1R,5S)-8-(6-bromo-1,3-benzothiazol-2-yl)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-ol
CID 121411100
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
CID 155297996
4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 175950455
2-[(1R,3S,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-1,3-benzothiazole-6-carbonitrile
CID 130388812
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121411016
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole
CID 155297915
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol
CID 142738977
1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol
CID 121410927
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid
CID 140726431
(1R,5S)-3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-pyridin-2-ylbicyclo[3.2.1]octan-8-ol
CID 121425248
2-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid
CID 130388695

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol (CID 121429047) is (2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol is O[C@]1(c2nc3ccccc3s2)CCC2CC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC1C2.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol?
The InChIKey is DBVUXIWIZGOIPB-BDQLYIHLSA-N. The full InChI is InChI=1S/C29H28Cl2N2O3S/c30-21-4-3-5-22(31)25(21)26-20(27(36-33-26)17-8-9-17)15-35-19-13-16-10-11-29(34,18(12-16)14-19)28-32-23-6-1-2-7-24(23)37-28/h1-7,16-19,34H,8-15H2/t16?,18?,19?,29-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol?
(2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol has a molecular weight of 555.53 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol is sourced from PubChem (CID 121429047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).