2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide

C24H23N3O4S — CID 25199198

IUPAC2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide
SMILESCNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)C(C(=O)NC)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N3O4S/c1-12-18(23(28)25-2)19(13-8-9-15-16(10-13)31-11-30-15)20(24(29)26-3)21-22(12)32-17-7-5-4-6-14(17)27-21/h4-10,19-20,27H,11H2,1-3H3,(H,25,28)(H,26,29)
InChIKeySGMXIIBNLPOUAX-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.37
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide

2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide (PubChem CID 25199198) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide
PubChem CID25199198
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide
SMILESCNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)C(C(=O)NC)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N3O4S/c1-12-18(23(28)25-2)19(13-8-9-15-16(10-13)31-11-30-15)20(24(29)26-3)21-22(12)32-17-7-5-4-6-14(17)27-21/h4-10,19-20,27H,11H2,1-3H3,(H,25,28)(H,26,29)
InChIKeySGMXIIBNLPOUAX-UHFFFAOYSA-N
XLogP3.37
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide (CID 25199198) is 2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide is CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)C(C(=O)NC)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide?
The InChIKey is SGMXIIBNLPOUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-12-18(23(28)25-2)19(13-8-9-15-16(10-13)31-11-30-15)20(24(29)26-3)21-22(12)32-17-7-5-4-6-14(17)27-21/h4-10,19-20,27H,11H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide?
2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-N,3-N,4-trimethyl-2,10-dihydro-1H-phenothiazine-1,3-dicarboxamide is sourced from PubChem (CID 25199198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).