2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone

C25H33N3O4S — CID 73134793

IUPAC2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone
SMILESCC1(CO)C(O)CCC2(C)C(CC(=O)N3CCOCC3)c3nc(-c4cccnc4)sc3CC12
InChIInChI=1S/C25H33N3O4S/c1-24-6-5-20(30)25(2,15-29)19(24)13-18-22(27-23(33-18)16-4-3-7-26-14-16)17(24)12-21(31)28-8-10-32-11-9-28/h3-4,7,14,17,19-20,29-30H,5-6,8-13,15H2,1-2H3
InChIKeyDKNYCUMQWARARD-UHFFFAOYSA-N
MW471.62 g/mol
LogP2.87
Rot. Bonds4

About 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone

2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone (PubChem CID 73134793) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone
PubChem CID73134793
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone
SMILESCC1(CO)C(O)CCC2(C)C(CC(=O)N3CCOCC3)c3nc(-c4cccnc4)sc3CC12
InChIInChI=1S/C25H33N3O4S/c1-24-6-5-20(30)25(2,15-29)19(24)13-18-22(27-23(33-18)16-4-3-7-26-14-16)17(24)12-21(31)28-8-10-32-11-9-28/h3-4,7,14,17,19-20,29-30H,5-6,8-13,15H2,1-2H3
InChIKeyDKNYCUMQWARARD-UHFFFAOYSA-N
XLogP2.87
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone (CID 73134793) is 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone is CC1(CO)C(O)CCC2(C)C(CC(=O)N3CCOCC3)c3nc(-c4cccnc4)sc3CC12.
What is the InChIKey of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone?
The InChIKey is DKNYCUMQWARARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-24-6-5-20(30)25(2,15-29)19(24)13-18-22(27-23(33-18)16-4-3-7-26-14-16)17(24)12-21(31)28-8-10-32-11-9-28/h3-4,7,14,17,19-20,29-30H,5-6,8-13,15H2,1-2H3.
What are the key properties of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone?
2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone has a molecular weight of 471.62 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 73134793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).