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

C26H25Cl2N5O4S — CID 139463141

IUPAC2-[(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
SMILESCOc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)C[C@H]3C)nc12
InChIInChI=1S/C26H25Cl2N5O4S/c1-13-11-32(5-6-33(13)26-30-23-19(36-2)7-15(25(34)35)8-20(23)38-26)12-16-22(31-37-24(16)14-3-4-14)21-17(27)9-29-10-18(21)28/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,34,35)/t13-/m1/s1
InChIKeyQDIVOFQWYJBWCN-CYBMUJFWSA-N
MW574.49 g/mol
LogP5.95
Rot. Bonds7

About 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

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 (PubChem CID 139463141) has the molecular formula C26H25Cl2N5O4S and a molecular weight of 574.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID139463141
Molecular FormulaC26H25Cl2N5O4S
Molecular Weight574.49 g/mol
Exact Mass573.10
IUPAC Name2-[(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
SMILESCOc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)C[C@H]3C)nc12
InChIInChI=1S/C26H25Cl2N5O4S/c1-13-11-32(5-6-33(13)26-30-23-19(36-2)7-15(25(34)35)8-20(23)38-26)12-16-22(31-37-24(16)14-3-4-14)21-17(27)9-29-10-18(21)28/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,34,35)/t13-/m1/s1
InChIKeyQDIVOFQWYJBWCN-CYBMUJFWSA-N
XLogP5.95
TPSA104.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.49
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

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-[(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
tert-butyl (2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,2-oxazole;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;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-carboxylic acid;5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole-4-carbaldehyde;methane;methyl 2-chloro-4-methoxy-1,3-benzothiazole-6-carboxylate;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 159317466
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-[[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
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
(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 139461465
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-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-8-methoxyquinoline-6-carboxylic acid
CID 138602028
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)C[C@H]3C)nc12.
What is the InChIKey of 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?
The InChIKey is QDIVOFQWYJBWCN-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H25Cl2N5O4S/c1-13-11-32(5-6-33(13)26-30-23-19(36-2)7-15(25(34)35)8-20(23)38-26)12-16-22(31-37-24(16)14-3-4-14)21-17(27)9-29-10-18(21)28/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,34,35)/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 574.49 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139463141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).