[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

C21H22Cl2N2O7 — CID 172763105

IUPAC[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCNC[C@H](OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C21H22Cl2N2O7/c1-24-8-17(19(29)18(28)15(27)9-26)32-21(30)10-2-3-14-16(6-10)31-20(25-14)11-4-12(22)7-13(23)5-11/h2-7,15,17-19,24,26-29H,8-9H2,1H3/t15-,17+,18-,19-/m1/s1
InChIKeyLYMYCWASYRWFBQ-QXCFHYIPSA-N
MW485.32 g/mol
LogP1.62
Rot. Bonds9

About [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 172763105) has the molecular formula C21H22Cl2N2O7 and a molecular weight of 485.32 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
PubChem CID172763105
Molecular FormulaC21H22Cl2N2O7
Molecular Weight485.32 g/mol
Exact Mass484.08
IUPAC Name[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCNC[C@H](OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C21H22Cl2N2O7/c1-24-8-17(19(29)18(28)15(27)9-26)32-21(30)10-2-3-14-16(6-10)31-20(25-14)11-4-12(22)7-13(23)5-11/h2-7,15,17-19,24,26-29H,8-9H2,1H3/t15-,17+,18-,19-/m1/s1
InChIKeyLYMYCWASYRWFBQ-QXCFHYIPSA-N
XLogP1.62
TPSA145.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.32
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate with MolForge

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Related Compounds

2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 24970412
1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 167448284
octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 166681589
4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 166068295
2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 172990334
1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 171722808
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 167448203
3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813816
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813790
3-(dimethylamino)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813877
4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813897
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813802

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The IUPAC name of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 172763105) is [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is CNC[C@H](OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The InChIKey is LYMYCWASYRWFBQ-QXCFHYIPSA-N. The full InChI is InChI=1S/C21H22Cl2N2O7/c1-24-8-17(19(29)18(28)15(27)9-26)32-21(30)10-2-3-14-16(6-10)31-20(25-14)11-4-12(22)7-13(23)5-11/h2-7,15,17-19,24,26-29H,8-9H2,1H3/t15-,17+,18-,19-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 485.32 g/mol, XLogP of 1.62, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 172763105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).