3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole

C29H27ClFN3OS — CID 142582527

IUPAC3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
SMILESCc1cc(F)c2nc(N3CCC4(C=C(c5c(-c6c(C)cccc6Cl)noc5C5CC5)C4)CC3)sc2c1
InChIInChI=1S/C29H27ClFN3OS/c1-16-12-21(31)25-22(13-16)36-28(32-25)34-10-8-29(9-11-34)14-19(15-29)24-26(33-35-27(24)18-6-7-18)23-17(2)4-3-5-20(23)30/h3-5,12-14,18H,6-11,15H2,1-2H3
InChIKeyKQNLFCUYBWLLLD-UHFFFAOYSA-N
MW520.07 g/mol
LogP8.31
Rot. Bonds4

About 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole

3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole (PubChem CID 142582527) has the molecular formula C29H27ClFN3OS and a molecular weight of 520.07 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
PubChem CID142582527
Molecular FormulaC29H27ClFN3OS
Molecular Weight520.07 g/mol
Exact Mass519.15
IUPAC Name3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
SMILESCc1cc(F)c2nc(N3CCC4(C=C(c5c(-c6c(C)cccc6Cl)noc5C5CC5)C4)CC3)sc2c1
InChIInChI=1S/C29H27ClFN3OS/c1-16-12-21(31)25-22(13-16)36-28(32-25)34-10-8-29(9-11-34)14-19(15-29)24-26(33-35-27(24)18-6-7-18)23-17(2)4-3-5-20(23)30/h3-5,12-14,18H,6-11,15H2,1-2H3
InChIKeyKQNLFCUYBWLLLD-UHFFFAOYSA-N
XLogP8.31
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.07
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole with MolForge

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Related Compounds

2-[2-[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138591730
5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
CID 167172474
2-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138592001
2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138591502
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[7-(4-methylpyrimidin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
CID 175829979
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole
CID 175830182
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[7-(3-methylisoquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole;ethane
CID 142582484
6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methylpyridine-3-carboxylic acid
CID 138592211
5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-(3,8-dimethylquinolin-7-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
CID 167172583
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-5-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole
CID 175830041
5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 142582464
5-cyclopropyl-3-(2,6-dimethylphenyl)-4-[7-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
CID 142582373

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?
The IUPAC name of 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole (CID 142582527) is 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?
The canonical SMILES for 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole is Cc1cc(F)c2nc(N3CCC4(C=C(c5c(-c6c(C)cccc6Cl)noc5C5CC5)C4)CC3)sc2c1.
What is the InChIKey of 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?
The InChIKey is KQNLFCUYBWLLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3OS/c1-16-12-21(31)25-22(13-16)36-28(32-25)34-10-8-29(9-11-34)14-19(15-29)24-26(33-35-27(24)18-6-7-18)23-17(2)4-3-5-20(23)30/h3-5,12-14,18H,6-11,15H2,1-2H3.
What are the key properties of 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?
3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole has a molecular weight of 520.07 g/mol, XLogP of 8.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole is sourced from PubChem (CID 142582527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).