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

C21H32N2O3S — CID 3607170

IUPAC2-(5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-morpholin-4-ylpropan-1-one
SMILESCc1nc2c(s1)CC1(C)CCC(C(C)C(=O)N3CCOCC3)C(O)C1C2C
InChIInChI=1S/C21H32N2O3S/c1-12(20(25)23-7-9-26-10-8-23)15-5-6-21(4)11-16-18(22-14(3)27-16)13(2)17(21)19(15)24/h12-13,15,17,19,24H,5-11H2,1-4H3
InChIKeyOAYBQGQRCJCYEU-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.00
Rot. Bonds2

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

2-(5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-morpholin-4-ylpropan-1-one (PubChem CID 3607170) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 2-(5-hydroxy-2,4,8a-trimethyl-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-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-morpholin-4-ylpropan-1-one
PubChem CID3607170
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name2-(5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-morpholin-4-ylpropan-1-one
SMILESCc1nc2c(s1)CC1(C)CCC(C(C)C(=O)N3CCOCC3)C(O)C1C2C
InChIInChI=1S/C21H32N2O3S/c1-12(20(25)23-7-9-26-10-8-23)15-5-6-21(4)11-16-18(22-14(3)27-16)13(2)17(21)19(15)24/h12-13,15,17,19,24H,5-11H2,1-4H3
InChIKeyOAYBQGQRCJCYEU-UHFFFAOYSA-N
XLogP3.00
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5-hydroxy-2,4,8a-trimethyl-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

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
(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,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
(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-[(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-[(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
(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
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
(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-[(4R,4aS,5S,6R,8aR)-2-amino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one
CID 163127055
(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 162885155
N-[(4R,4aS,5S,6R,8aR)-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]cyclopropanecarboxamide
CID 162811600

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-2,4,8a-trimethyl-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-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-morpholin-4-ylpropan-1-one (CID 3607170) is 2-(5-hydroxy-2,4,8a-trimethyl-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-2,4,8a-trimethyl-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-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-morpholin-4-ylpropan-1-one is Cc1nc2c(s1)CC1(C)CCC(C(C)C(=O)N3CCOCC3)C(O)C1C2C.
What is the InChIKey of 2-(5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-morpholin-4-ylpropan-1-one?
The InChIKey is OAYBQGQRCJCYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-12(20(25)23-7-9-26-10-8-23)15-5-6-21(4)11-16-18(22-14(3)27-16)13(2)17(21)19(15)24/h12-13,15,17,19,24H,5-11H2,1-4H3.
What are the key properties of 2-(5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-morpholin-4-ylpropan-1-one?
2-(5-hydroxy-2,4,8a-trimethyl-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 392.57 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-2,4,8a-trimethyl-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 3607170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).