2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide

C23H38N4O3S — CID 5017928

IUPAC2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCNc1nc2c(s1)CC1(C)CCC(C(C)C(=O)NCCN3CCOCC3)C(O)C1C2C
InChIInChI=1S/C23H38N4O3S/c1-14(21(29)25-7-8-27-9-11-30-12-10-27)16-5-6-23(3)13-17-19(26-22(24-4)31-17)15(2)18(23)20(16)28/h14-16,18,20,28H,5-13H2,1-4H3,(H,24,26)(H,25,29)
InChIKeyAUMHDXYGIDULBS-UHFFFAOYSA-N
MW450.65 g/mol
LogP2.32
Rot. Bonds6

About 2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide

2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 5017928) has the molecular formula C23H38N4O3S and a molecular weight of 450.65 g/mol. Its IUPAC name is 2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID5017928
Molecular FormulaC23H38N4O3S
Molecular Weight450.65 g/mol
Exact Mass450.27
IUPAC Name2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCNc1nc2c(s1)CC1(C)CCC(C(C)C(=O)NCCN3CCOCC3)C(O)C1C2C
InChIInChI=1S/C23H38N4O3S/c1-14(21(29)25-7-8-27-9-11-30-12-10-27)16-5-6-23(3)13-17-19(26-22(24-4)31-17)15(2)18(23)20(16)28/h14-16,18,20,28H,5-13H2,1-4H3,(H,24,26)(H,25,29)
InChIKeyAUMHDXYGIDULBS-UHFFFAOYSA-N
XLogP2.32
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of 2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 5017928) is 2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for 2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for 2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide is CNc1nc2c(s1)CC1(C)CCC(C(C)C(=O)NCCN3CCOCC3)C(O)C1C2C.
What is the InChIKey of 2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is AUMHDXYGIDULBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3S/c1-14(21(29)25-7-8-27-9-11-30-12-10-27)16-5-6-23(3)13-17-19(26-22(24-4)31-17)15(2)18(23)20(16)28/h14-16,18,20,28H,5-13H2,1-4H3,(H,24,26)(H,25,29).
What are the key properties of 2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 450.65 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 5017928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).