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

C21H32N2O2S — CID 162802100

IUPAC(2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
SMILESC=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(C)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C21H32N2O2S/c1-7-10-23(6)20(25)12(2)15-8-9-21(5)11-16-18(22-14(4)26-16)13(3)17(21)19(15)24/h7,12-13,15,17,19,24H,1,8-11H2,2-6H3/t12-,13-,15+,17+,19-,21+/m0/s1
InChIKeyGICYRZPFXPNTIT-WGSRSINRSA-N
MW376.57 g/mol
LogP3.79
Rot. Bonds4

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

(2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide (PubChem CID 162802100) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
PubChem CID162802100
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Name(2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
SMILESC=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(C)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C21H32N2O2S/c1-7-10-23(6)20(25)12(2)15-8-9-21(5)11-16-18(22-14(4)26-16)13(3)17(21)19(15)24/h7,12-13,15,17,19,24H,1,8-11H2,2-6H3/t12-,13-,15+,17+,19-,21+/m0/s1
InChIKeyGICYRZPFXPNTIT-WGSRSINRSA-N
XLogP3.79
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide (CID 162802100) is (2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide is C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(C)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
The InChIKey is GICYRZPFXPNTIT-WGSRSINRSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-7-10-23(6)20(25)12(2)15-8-9-21(5)11-16-18(22-14(4)26-16)13(3)17(21)19(15)24/h7,12-13,15,17,19,24H,1,8-11H2,2-6H3/t12-,13-,15+,17+,19-,21+/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
(2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide has a molecular weight of 376.57 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 162802100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).