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

C28H38N2O5S — CID 162832268

IUPAC(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
SMILESCOc1ccc(OCc2nc3c(s2)C[C@@]2(C)CC[C@H]([C@H](C)C(=O)N4CCOCC4)[C@H](O)[C@H]2[C@H]3C)cc1
InChIInChI=1S/C28H38N2O5S/c1-17(27(32)30-11-13-34-14-12-30)21-9-10-28(3)15-22-25(18(2)24(28)26(21)31)29-23(36-22)16-35-20-7-5-19(33-4)6-8-20/h5-8,17-18,21,24,26,31H,9-16H2,1-4H3/t17-,18+,21+,24+,26-,28+/m0/s1
InChIKeyHCUFKYZWIUGNAI-OERDZUFHSA-N
MW514.69 g/mol
LogP4.28
Rot. Bonds6

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

(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 162832268) has the molecular formula C28H38N2O5S and a molecular weight of 514.69 g/mol. Its IUPAC name is (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-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-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID162832268
Molecular FormulaC28H38N2O5S
Molecular Weight514.69 g/mol
Exact Mass514.25
IUPAC Name(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
SMILESCOc1ccc(OCc2nc3c(s2)C[C@@]2(C)CC[C@H]([C@H](C)C(=O)N4CCOCC4)[C@H](O)[C@H]2[C@H]3C)cc1
InChIInChI=1S/C28H38N2O5S/c1-17(27(32)30-11-13-34-14-12-30)21-9-10-28(3)15-22-25(18(2)24(28)26(21)31)29-23(36-22)16-35-20-7-5-19(33-4)6-8-20/h5-8,17-18,21,24,26,31H,9-16H2,1-4H3/t17-,18+,21+,24+,26-,28+/m0/s1
InChIKeyHCUFKYZWIUGNAI-OERDZUFHSA-N
XLogP4.28
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-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-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-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-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one (CID 162832268) is (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-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-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-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-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one is COc1ccc(OCc2nc3c(s2)C[C@@]2(C)CC[C@H]([C@H](C)C(=O)N4CCOCC4)[C@H](O)[C@H]2[C@H]3C)cc1.
What is the InChIKey of (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is HCUFKYZWIUGNAI-OERDZUFHSA-N. The full InChI is InChI=1S/C28H38N2O5S/c1-17(27(32)30-11-13-34-14-12-30)21-9-10-28(3)15-22-25(18(2)24(28)26(21)31)29-23(36-22)16-35-20-7-5-19(33-4)6-8-20/h5-8,17-18,21,24,26,31H,9-16H2,1-4H3/t17-,18+,21+,24+,26-,28+/m0/s1.
What are the key properties of (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one?
(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-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 514.69 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-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 162832268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).