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

C22H35N3O2S — CID 3867230

IUPAC2-(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
SMILESCc1nc2c(s1)CC1(C)CCC(C(C)C(=O)N3CCN(C)CC3)C(O)C1C2C
InChIInChI=1S/C22H35N3O2S/c1-13(21(27)25-10-8-24(5)9-11-25)16-6-7-22(4)12-17-19(23-15(3)28-17)14(2)18(22)20(16)26/h13-14,16,18,20,26H,6-12H2,1-5H3
InChIKeyWFVUWTNDBYLXCG-UHFFFAOYSA-N
MW405.61 g/mol
LogP2.91
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-(4-methylpiperazin-1-yl)propan-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-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 3867230) has the molecular formula C22H35N3O2S and a molecular weight of 405.61 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-(4-methylpiperazin-1-yl)propan-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-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID3867230
Molecular FormulaC22H35N3O2S
Molecular Weight405.61 g/mol
Exact Mass405.24
IUPAC Name2-(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
SMILESCc1nc2c(s1)CC1(C)CCC(C(C)C(=O)N3CCN(C)CC3)C(O)C1C2C
InChIInChI=1S/C22H35N3O2S/c1-13(21(27)25-10-8-24(5)9-11-25)16-6-7-22(4)12-17-19(23-15(3)28-17)14(2)18(22)20(16)26/h13-14,16,18,20,26H,6-12H2,1-5H3
InChIKeyWFVUWTNDBYLXCG-UHFFFAOYSA-N
XLogP2.91
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 52.91
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-(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-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?
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-(4-methylpiperazin-1-yl)propan-1-one (CID 3867230) is 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.
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-(4-methylpiperazin-1-yl)propan-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-(4-methylpiperazin-1-yl)propan-1-one is Cc1nc2c(s1)CC1(C)CCC(C(C)C(=O)N3CCN(C)CC3)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-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is WFVUWTNDBYLXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2S/c1-13(21(27)25-10-8-24(5)9-11-25)16-6-7-22(4)12-17-19(23-15(3)28-17)14(2)18(22)20(16)26/h13-14,16,18,20,26H,6-12H2,1-5H3.
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-(4-methylpiperazin-1-yl)propan-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-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 405.61 g/mol, XLogP of 2.91, 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-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 3867230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).