(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol

C32H56N4O4S3 — CID 162023529

IUPAC(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol
SMILESCC.CCC1C[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1C.CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)C(CO)C[C@@H]2S1.CS
InChIInChI=1S/C19H28N2OS.C10H18N2O3S.C2H6.CH4S/c1-5-15-11-16-17(20-19(23-16)21(3)4)18(13(15)2)22-12-14-9-7-6-8-10-14;1-12(2)10-11-7-6(16-10)3-5(4-13)8(14)9(7)15;2*1-2/h6-10,13,15-18H,5,11-12H2,1-4H3;5-9,13-15H,3-4H2,1-2H3;1-2H3;2H,1H3/t13-,15?,16+,17+,18+;5?,6-,7-,8+,9+;;/m10../s1
InChIKeyYVBGSPBJPRJACA-DQQIRCJBSA-N
MW657.03 g/mol
LogP4.73
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;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol

(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol (PubChem CID 162023529) has the molecular formula C32H56N4O4S3 and a molecular weight of 657.03 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;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol.

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;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol
PubChem CID162023529
Molecular FormulaC32H56N4O4S3
Molecular Weight657.03 g/mol
Exact Mass656.35
IUPAC Name(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol
SMILESCC.CCC1C[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1C.CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)C(CO)C[C@@H]2S1.CS
InChIInChI=1S/C19H28N2OS.C10H18N2O3S.C2H6.CH4S/c1-5-15-11-16-17(20-19(23-16)21(3)4)18(13(15)2)22-12-14-9-7-6-8-10-14;1-12(2)10-11-7-6(16-10)3-5(4-13)8(14)9(7)15;2*1-2/h6-10,13,15-18H,5,11-12H2,1-4H3;5-9,13-15H,3-4H2,1-2H3;1-2H3;2H,1H3/t13-,15?,16+,17+,18+;5?,6-,7-,8+,9+;;/m10../s1
InChIKeyYVBGSPBJPRJACA-DQQIRCJBSA-N
XLogP4.73
TPSA101.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.03
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol with MolForge

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Related Compounds

(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
N-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide
CID 157247089
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5R,6R,7S,7aR)-5-(2-fluoroethyl)-N,N,6-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine;trichloroborane
CID 159623589
2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
CID 69083599
(1S,2S,3S,5R)-3-(hydroxymethyl)-5-phenylmethoxycyclopentane-1,2-diol
CID 125479341
[(3R,4R,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]methanol
CID 174153826
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
CID 158736009
(2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one
CID 90086841
(3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
CID 69086109
(1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 118000060
[(2S,3S,4S,5S)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)thiolan-2-yl]methanol
CID 10316487
6-methyl-4-phenylmethoxy-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 22372382

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;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol?
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;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol (CID 162023529) is (3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol.
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;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol?
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;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol is CC.CCC1C[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1C.CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)C(CO)C[C@@H]2S1.CS.
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;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol?
The InChIKey is YVBGSPBJPRJACA-DQQIRCJBSA-N. The full InChI is InChI=1S/C19H28N2OS.C10H18N2O3S.C2H6.CH4S/c1-5-15-11-16-17(20-19(23-16)21(3)4)18(13(15)2)22-12-14-9-7-6-8-10-14;1-12(2)10-11-7-6(16-10)3-5(4-13)8(14)9(7)15;2*1-2/h6-10,13,15-18H,5,11-12H2,1-4H3;5-9,13-15H,3-4H2,1-2H3;1-2H3;2H,1H3/t13-,15?,16+,17+,18+;5?,6-,7-,8+,9+;;/m10../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;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol?
(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol has a molecular weight of 657.03 g/mol, XLogP of 4.73, 5 rotatable bonds, 4 hydrogen bond donors, and 11 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;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol is sourced from PubChem (CID 162023529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).