2-[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 3852277

IUPAC2-[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)CC2(C)CCC(C(C)C(=O)N4CCOCC4)C(O)C2C3C)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
InChIKeyHCUFKYZWIUGNAI-UHFFFAOYSA-N
MW514.69 g/mol
LogP4.28
Rot. Bonds6

About 2-[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

2-[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 3852277) has the molecular formula C28H38N2O5S and a molecular weight of 514.69 g/mol. Its IUPAC name is 2-[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 Name2-[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 CID3852277
Molecular FormulaC28H38N2O5S
Molecular Weight514.69 g/mol
Exact Mass514.25
IUPAC Name2-[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)CC2(C)CCC(C(C)C(=O)N4CCOCC4)C(O)C2C3C)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
InChIKeyHCUFKYZWIUGNAI-UHFFFAOYSA-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 2-[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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Related Compounds

(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
(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
CID 11866618
(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-thiophen-3-yl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
CID 11866633
(2S)-2-[(4S,4aS,5S,6S,8aS)-2-(4-fluorophenyl)-5-hydroxy-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 11866636
(2S)-2-[(4R,4aS,5S,6S,8aR)-2-(benzylamino)-5-hydroxy-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 162813727
(2S)-2-[(4R,4aS,5S,6R,8aR)-2-anilino-5-hydroxy-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 162802247
N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
CID 11866772
(2S)-2-[(4R,4aS,5S,6R,8aR)-2-(4-fluoroanilino)-5-hydroxy-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 162806306
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
CID 11882688
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
CID 11882683
(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 163016242
2-(5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3867230

Frequently Asked Questions

What is the IUPAC name of 2-[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 2-[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 3852277) is 2-[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 2-[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 2-[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)CC2(C)CCC(C(C)C(=O)N4CCOCC4)C(O)C2C3C)cc1.
What is the InChIKey of 2-[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-UHFFFAOYSA-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.
What are the key properties of 2-[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?
2-[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 2-[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 3852277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).