2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid

C28H29Cl2N3O4S — CID 139463140

IUPAC2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2sc(N3CCC(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)C[C@H]3C)nc12
InChIInChI=1S/C28H29Cl2N3O4S/c1-14(2)26-18(24(32-37-26)23-19(29)6-5-7-20(23)30)11-16-8-9-33(15(3)10-16)28-31-25-21(36-4)12-17(27(34)35)13-22(25)38-28/h5-7,12-16H,8-11H2,1-4H3,(H,34,35)/t15-,16?/m1/s1
InChIKeyDDTMYVRJHZZBBA-AAFJCEBUSA-N
MW574.53 g/mol
LogP7.94
Rot. Bonds7

About 2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid

2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid (PubChem CID 139463140) has the molecular formula C28H29Cl2N3O4S and a molecular weight of 574.53 g/mol. Its IUPAC name is 2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
PubChem CID139463140
Molecular FormulaC28H29Cl2N3O4S
Molecular Weight574.53 g/mol
Exact Mass573.13
IUPAC Name2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2sc(N3CCC(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)C[C@H]3C)nc12
InChIInChI=1S/C28H29Cl2N3O4S/c1-14(2)26-18(24(32-37-26)23-19(29)6-5-7-20(23)30)11-16-8-9-33(15(3)10-16)28-31-25-21(36-4)12-17(27(34)35)13-22(25)38-28/h5-7,12-16H,8-11H2,1-4H3,(H,34,35)/t15-,16?/m1/s1
InChIKeyDDTMYVRJHZZBBA-AAFJCEBUSA-N
XLogP7.94
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid with MolForge

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Related Compounds

2-[(2R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 169422740
2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide
CID 139474127
2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide
CID 139473781
methyl 2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylate
CID 139473779
2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 130224923
2-[(2R)-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 139463141
1-[2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazol-6-yl]-N-methylmethanimine
CID 142343437
2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-ethoxy-1,3-benzothiazole-6-carboxylic acid
CID 139345483
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 121420744
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
CID 134411273
2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
CID 138719493
2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid;methyl 2-[[(1R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]methyl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylate
CID 161302028

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid (CID 139463140) is 2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid is COc1cc(C(=O)O)cc2sc(N3CCC(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)C[C@H]3C)nc12.
What is the InChIKey of 2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is DDTMYVRJHZZBBA-AAFJCEBUSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4S/c1-14(2)26-18(24(32-37-26)23-19(29)6-5-7-20(23)30)11-16-8-9-33(15(3)10-16)28-31-25-21(36-4)12-17(27(34)35)13-22(25)38-28/h5-7,12-16H,8-11H2,1-4H3,(H,34,35)/t15-,16?/m1/s1.
What are the key properties of 2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?
2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 574.53 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]-2-methylpiperidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 139463140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).