2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one

C27H37N3O2S — CID 3434091

IUPAC2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(C)CC1)C1CCC2(C)Cc3sc(-c4ccccc4)nc3C(C)C2C1O
InChIInChI=1S/C27H37N3O2S/c1-17(26(32)30-14-12-29(4)13-15-30)20-10-11-27(3)16-21-23(18(2)22(27)24(20)31)28-25(33-21)19-8-6-5-7-9-19/h5-9,17-18,20,22,24,31H,10-16H2,1-4H3
InChIKeyBQCYYGLGCFKTRR-UHFFFAOYSA-N
MW467.68 g/mol
LogP4.27
Rot. Bonds3

About 2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one

2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 3434091) has the molecular formula C27H37N3O2S and a molecular weight of 467.68 g/mol. Its IUPAC name is 2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID3434091
Molecular FormulaC27H37N3O2S
Molecular Weight467.68 g/mol
Exact Mass467.26
IUPAC Name2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(C)CC1)C1CCC2(C)Cc3sc(-c4ccccc4)nc3C(C)C2C1O
InChIInChI=1S/C27H37N3O2S/c1-17(26(32)30-14-12-29(4)13-15-30)20-10-11-27(3)16-21-23(18(2)22(27)24(20)31)28-25(33-21)19-8-6-5-7-9-19/h5-9,17-18,20,22,24,31H,10-16H2,1-4H3
InChIKeyBQCYYGLGCFKTRR-UHFFFAOYSA-N
XLogP4.27
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.68
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one (CID 3434091) is 2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one is CC(C(=O)N1CCN(C)CC1)C1CCC2(C)Cc3sc(-c4ccccc4)nc3C(C)C2C1O.
What is the InChIKey of 2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is BQCYYGLGCFKTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2S/c1-17(26(32)30-14-12-29(4)13-15-30)20-10-11-27(3)16-21-23(18(2)22(27)24(20)31)28-25(33-21)19-8-6-5-7-9-19/h5-9,17-18,20,22,24,31H,10-16H2,1-4H3.
What are the key properties of 2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 467.68 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 3434091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).