N-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine

C24H26N2O2S — CID 18334625

IUPACN-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine
SMILESCc1ccc2c(c1C)N(CCCNCc1ccccc1)c1ccccc1S2(=O)=O
InChIInChI=1S/C24H26N2O2S/c1-18-13-14-23-24(19(18)2)26(21-11-6-7-12-22(21)29(23,27)28)16-8-15-25-17-20-9-4-3-5-10-20/h3-7,9-14,25H,8,15-17H2,1-2H3
InChIKeyZBNKPSNJNNFSQB-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.77
Rot. Bonds6

About N-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine

N-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine (PubChem CID 18334625) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine
PubChem CID18334625
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC NameN-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine
SMILESCc1ccc2c(c1C)N(CCCNCc1ccccc1)c1ccccc1S2(=O)=O
InChIInChI=1S/C24H26N2O2S/c1-18-13-14-23-24(19(18)2)26(21-11-6-7-12-22(21)29(23,27)28)16-8-15-25-17-20-9-4-3-5-10-20/h3-7,9-14,25H,8,15-17H2,1-2H3
InChIKeyZBNKPSNJNNFSQB-UHFFFAOYSA-N
XLogP4.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-Piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride
CID 45263161
2-(benzenesulfonyl)-N-methyl-5-phenylaniline
CID 68014793
2-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-10H-phenothiazine
CID 141756096
2-[1-(4-ethylpiperazin-1-yl)sulfonylethyl]-10H-phenothiazine
CID 141756099
2-[1-(4-methylpiperazin-1-yl)sulfonylethyl]-10H-phenothiazine
CID 141756106
2-[1-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-10H-phenothiazine
CID 141756116
2-[1-(4-propan-2-ylpiperazin-1-yl)sulfonylethyl]-10H-phenothiazine
CID 141756136
2-(1-thiomorpholin-4-ylsulfonylethyl)-10H-phenothiazine
CID 141756137
2-[1-(10H-phenothiazin-2-yl)ethenyl]aniline
CID 141758629
(12H)-benzo(a)phenothiazine
CID 67469
2-(12H-benzo[a]phenothiazin-12-yl)-N,N-diethylethanamine
CID 227337
3-(12H-benzo[a]phenothiazin-12-yl)-N,N-dimethyl-1-propanamine
CID 227345

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine?
The IUPAC name of N-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine (CID 18334625) is N-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine?
The canonical SMILES for N-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine is Cc1ccc2c(c1C)N(CCCNCc1ccccc1)c1ccccc1S2(=O)=O.
What is the InChIKey of N-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine?
The InChIKey is ZBNKPSNJNNFSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-18-13-14-23-24(19(18)2)26(21-11-6-7-12-22(21)29(23,27)28)16-8-15-25-17-20-9-4-3-5-10-20/h3-7,9-14,25H,8,15-17H2,1-2H3.
What are the key properties of N-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine?
N-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine has a molecular weight of 406.55 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(1,2-dimethyl-5,5-dioxophenothiazin-10-yl)propan-1-amine is sourced from PubChem (CID 18334625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).