2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide

C21H32N2O3S — CID 11867016

IUPAC2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide
SMILESC=CCN(C)C(=O)C[C@@H]1c2nc(C)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C21H32N2O3S/c1-6-9-23(5)18(26)10-14-19-15(27-13(2)22-19)11-16-20(14,3)8-7-17(25)21(16,4)12-24/h6,14,16-17,24-25H,1,7-12H2,2-5H3/t14-,16+,17-,20+,21+/m1/s1
InChIKeyMDMYXVCUHYKWTC-WVEMUNHJSA-N
MW392.57 g/mol
LogP2.90
Rot. Bonds5

About 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide

2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide (PubChem CID 11867016) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide
PubChem CID11867016
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide
SMILESC=CCN(C)C(=O)C[C@@H]1c2nc(C)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C21H32N2O3S/c1-6-9-23(5)18(26)10-14-19-15(27-13(2)22-19)11-16-20(14,3)8-7-17(25)21(16,4)12-24/h6,14,16-17,24-25H,1,7-12H2,2-5H3/t14-,16+,17-,20+,21+/m1/s1
InChIKeyMDMYXVCUHYKWTC-WVEMUNHJSA-N
XLogP2.90
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide?
The IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide (CID 11867016) is 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide is C=CCN(C)C(=O)C[C@@H]1c2nc(C)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C.
What is the InChIKey of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide?
The InChIKey is MDMYXVCUHYKWTC-WVEMUNHJSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-6-9-23(5)18(26)10-14-19-15(27-13(2)22-19)11-16-20(14,3)8-7-17(25)21(16,4)12-24/h6,14,16-17,24-25H,1,7-12H2,2-5H3/t14-,16+,17-,20+,21+/m1/s1.
What are the key properties of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide?
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide has a molecular weight of 392.57 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide is sourced from PubChem (CID 11867016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).