(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one

C26H34N2O3S — CID 45361312

IUPAC(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCOCC1)C1CC[C@@]2(C)Cc3sc(-c4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H34N2O3S/c1-16(25(30)28-11-13-31-14-12-28)19-9-10-26(3)15-20-22(17(2)21(26)23(19)29)27-24(32-20)18-7-5-4-6-8-18/h4-8,16-17,19,21,23,29H,9-15H2,1-3H3/t16-,17-,19?,21+,23-,26-/m0/s1
InChIKeyJFQXJNUIKLCOKV-XFCAYYMSSA-N
MW454.64 g/mol
LogP4.36
Rot. Bonds3

About (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one

(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 45361312) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID45361312
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCOCC1)C1CC[C@@]2(C)Cc3sc(-c4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H34N2O3S/c1-16(25(30)28-11-13-31-14-12-28)19-9-10-26(3)15-20-22(17(2)21(26)23(19)29)27-24(32-20)18-7-5-4-6-8-18/h4-8,16-17,19,21,23,29H,9-15H2,1-3H3/t16-,17-,19?,21+,23-,26-/m0/s1
InChIKeyJFQXJNUIKLCOKV-XFCAYYMSSA-N
XLogP4.36
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one (CID 45361312) is (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one is C[C@H](C(=O)N1CCOCC1)C1CC[C@@]2(C)Cc3sc(-c4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is JFQXJNUIKLCOKV-XFCAYYMSSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-16(25(30)28-11-13-31-14-12-28)19-9-10-26(3)15-20-22(17(2)21(26)23(19)29)27-24(32-20)18-7-5-4-6-8-18/h4-8,16-17,19,21,23,29H,9-15H2,1-3H3/t16-,17-,19?,21+,23-,26-/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one?
(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 454.64 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 45361312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).