4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol

C22H26N2O2S — CID 90655201

IUPAC4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol
SMILESCN1c2ccccc2Sc2ccc(C3(O)CN(C)C4CCCCC4O3)cc21
InChIInChI=1S/C22H26N2O2S/c1-23-14-22(25,26-19-9-5-3-7-16(19)23)15-11-12-21-18(13-15)24(2)17-8-4-6-10-20(17)27-21/h4,6,8,10-13,16,19,25H,3,5,7,9,14H2,1-2H3
InChIKeyAKAZQQQRHQNSNR-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.34
Rot. Bonds1

About 4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol

4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol (PubChem CID 90655201) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol.

Molecular Properties

Compound Name4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol
PubChem CID90655201
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol
SMILESCN1c2ccccc2Sc2ccc(C3(O)CN(C)C4CCCCC4O3)cc21
InChIInChI=1S/C22H26N2O2S/c1-23-14-22(25,26-19-9-5-3-7-16(19)23)15-11-12-21-18(13-15)24(2)17-8-4-6-10-20(17)27-21/h4,6,8,10-13,16,19,25H,3,5,7,9,14H2,1-2H3
InChIKeyAKAZQQQRHQNSNR-UHFFFAOYSA-N
XLogP4.34
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol?
The IUPAC name of 4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol (CID 90655201) is 4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol.
What is the SMILES notation for 4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol?
The canonical SMILES for 4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol is CN1c2ccccc2Sc2ccc(C3(O)CN(C)C4CCCCC4O3)cc21.
What is the InChIKey of 4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol?
The InChIKey is AKAZQQQRHQNSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-23-14-22(25,26-19-9-5-3-7-16(19)23)15-11-12-21-18(13-15)24(2)17-8-4-6-10-20(17)27-21/h4,6,8,10-13,16,19,25H,3,5,7,9,14H2,1-2H3.
What are the key properties of 4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol?
4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol has a molecular weight of 382.53 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(10-methylphenothiazin-2-yl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol is sourced from PubChem (CID 90655201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).