(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane

C28H49N3O5S — CID 160517665

IUPAC(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane
SMILESCC.CC[C@H]1C[C@@H](O)[C@H](N)[C@@H](OCc2ccccc2)[C@@H]1C.CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)C[C@@H]2S1
InChIInChI=1S/C16H25NO2.C10H18N2O3S.C2H6/c1-3-13-9-14(18)15(17)16(11(13)2)19-10-12-7-5-4-6-8-12;1-12(2)10-11-7-6(16-10)3-5(4-13)8(14)9(7)15;1-2/h4-8,11,13-16,18H,3,9-10,17H2,1-2H3;5-9,13-15H,3-4H2,1-2H3;1-2H3/t11-,13+,14-,15+,16+;5-,6+,7+,8-,9-;/m11./s1
InChIKeyQTWBMAYFZXKOKK-HSYGUWQVSA-N
MW539.78 g/mol
LogP2.47
Rot. Bonds5

About (3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane

(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane (PubChem CID 160517665) has the molecular formula C28H49N3O5S and a molecular weight of 539.78 g/mol. Its IUPAC name is (3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane.

Molecular Properties

Compound Name(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane
PubChem CID160517665
Molecular FormulaC28H49N3O5S
Molecular Weight539.78 g/mol
Exact Mass539.34
IUPAC Name(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane
SMILESCC.CC[C@H]1C[C@@H](O)[C@H](N)[C@@H](OCc2ccccc2)[C@@H]1C.CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)C[C@@H]2S1
InChIInChI=1S/C16H25NO2.C10H18N2O3S.C2H6/c1-3-13-9-14(18)15(17)16(11(13)2)19-10-12-7-5-4-6-8-12;1-12(2)10-11-7-6(16-10)3-5(4-13)8(14)9(7)15;1-2/h4-8,11,13-16,18H,3,9-10,17H2,1-2H3;5-9,13-15H,3-4H2,1-2H3;1-2H3/t11-,13+,14-,15+,16+;5-,6+,7+,8-,9-;/m11./s1
InChIKeyQTWBMAYFZXKOKK-HSYGUWQVSA-N
XLogP2.47
TPSA131.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.78
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane?
The IUPAC name of (3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane (CID 160517665) is (3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane.
What is the SMILES notation for (3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane?
The canonical SMILES for (3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane is CC.CC[C@H]1C[C@@H](O)[C@H](N)[C@@H](OCc2ccccc2)[C@@H]1C.CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)C[C@@H]2S1.
What is the InChIKey of (3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane?
The InChIKey is QTWBMAYFZXKOKK-HSYGUWQVSA-N. The full InChI is InChI=1S/C16H25NO2.C10H18N2O3S.C2H6/c1-3-13-9-14(18)15(17)16(11(13)2)19-10-12-7-5-4-6-8-12;1-12(2)10-11-7-6(16-10)3-5(4-13)8(14)9(7)15;1-2/h4-8,11,13-16,18H,3,9-10,17H2,1-2H3;5-9,13-15H,3-4H2,1-2H3;1-2H3/t11-,13+,14-,15+,16+;5-,6+,7+,8-,9-;/m11./s1.
What are the key properties of (3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane?
(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane has a molecular weight of 539.78 g/mol, XLogP of 2.47, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane is sourced from PubChem (CID 160517665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).