(1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol

C30H28Cl2N2O3S — CID 121410770

IUPAC(1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol
SMILESOC1(c2nc3ccccc3s2)[C@@H]2CC3C[C@H]1CC(OCc1c(-c4c(Cl)cccc4Cl)noc1C1CC1)(C3)C2
InChIInChI=1S/C30H28Cl2N2O3S/c31-21-4-3-5-22(32)25(21)26-20(27(37-34-26)17-8-9-17)15-36-29-12-16-10-18(13-29)30(35,19(11-16)14-29)28-33-23-6-1-2-7-24(23)38-28/h1-7,16-19,35H,8-15H2/t16?,18-,19+,29?,30?
InChIKeyOYQNZANEMLKJNY-GUPORTLMSA-N
MW567.54 g/mol
LogP8.12
Rot. Bonds6

About (1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol

(1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol (PubChem CID 121410770) has the molecular formula C30H28Cl2N2O3S and a molecular weight of 567.54 g/mol. Its IUPAC name is (1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol.

Molecular Properties

Compound Name(1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol
PubChem CID121410770
Molecular FormulaC30H28Cl2N2O3S
Molecular Weight567.54 g/mol
Exact Mass566.12
IUPAC Name(1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol
SMILESOC1(c2nc3ccccc3s2)[C@@H]2CC3C[C@H]1CC(OCc1c(-c4c(Cl)cccc4Cl)noc1C1CC1)(C3)C2
InChIInChI=1S/C30H28Cl2N2O3S/c31-21-4-3-5-22(32)25(21)26-20(27(37-34-26)17-8-9-17)15-36-29-12-16-10-18(13-29)30(35,19(11-16)14-29)28-33-23-6-1-2-7-24(23)38-28/h1-7,16-19,35H,8-15H2/t16?,18-,19+,29?,30?
InChIKeyOYQNZANEMLKJNY-GUPORTLMSA-N
XLogP8.12
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.54
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol
CID 140726559
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
(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
2-[(1R,2S,3R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-hydroxy-2-tricyclo[3.2.1.03,6]octanyl]-1,3-benzothiazole-6-carbaldehyde
CID 130388868
(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
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid
CID 138601999
1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane
CID 145100849
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
1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol
CID 175987541
N-[2-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-4-fluoro-1,3-benzothiazol-6-yl]formamide
CID 121425363
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121411016
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

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol?
The IUPAC name of (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) is (1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol.
What is the SMILES notation for (1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol?
The canonical SMILES for (1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol is OC1(c2nc3ccccc3s2)[C@@H]2CC3C[C@H]1CC(OCc1c(-c4c(Cl)cccc4Cl)noc1C1CC1)(C3)C2.
What is the InChIKey of (1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol?
The InChIKey is OYQNZANEMLKJNY-GUPORTLMSA-N. The full InChI is InChI=1S/C30H28Cl2N2O3S/c31-21-4-3-5-22(32)25(21)26-20(27(37-34-26)17-8-9-17)15-36-29-12-16-10-18(13-29)30(35,19(11-16)14-29)28-33-23-6-1-2-7-24(23)38-28/h1-7,16-19,35H,8-15H2/t16?,18-,19+,29?,30?.
What are the key properties of (1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol?
(1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol has a molecular weight of 567.54 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 (1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol is sourced from PubChem (CID 121410770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).