4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane

C26H32N2O2S — CID 160626614

IUPAC4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane
SMILESC.Cc1ccc2c(c1C)N(CCCN(C)Cc1ccc(O)cc1)c1ccccc1S2=O
InChIInChI=1S/C25H28N2O2S.CH4/c1-18-9-14-24-25(19(18)2)27(22-7-4-5-8-23(22)30(24)29)16-6-15-26(3)17-20-10-12-21(28)13-11-20;/h4-5,7-14,28H,6,15-17H2,1-3H3;1H4
InChIKeyRHJOWKRNTZHISP-UHFFFAOYSA-N
MW436.62 g/mol
LogP5.79
Rot. Bonds6

About 4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane

4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane (PubChem CID 160626614) has the molecular formula C26H32N2O2S and a molecular weight of 436.62 g/mol. Its IUPAC name is 4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane.

Molecular Properties

Compound Name4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane
PubChem CID160626614
Molecular FormulaC26H32N2O2S
Molecular Weight436.62 g/mol
Exact Mass436.22
IUPAC Name4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane
SMILESC.Cc1ccc2c(c1C)N(CCCN(C)Cc1ccc(O)cc1)c1ccccc1S2=O
InChIInChI=1S/C25H28N2O2S.CH4/c1-18-9-14-24-25(19(18)2)27(22-7-4-5-8-23(22)30(24)29)16-6-15-26(3)17-20-10-12-21(28)13-11-20;/h4-5,7-14,28H,6,15-17H2,1-3H3;1H4
InChIKeyRHJOWKRNTZHISP-UHFFFAOYSA-N
XLogP5.79
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol
CID 20715049
2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol
CID 18334454
N-benzyl-3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine
CID 12052197
2-cyano-N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-N-methylbenzenesulfonamide
CID 139795074
1,2-dimethyl-10-(3-piperidin-1-ylpropyl)phenothiazine 5-oxide
CID 18334407
3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine
CID 18334617
1-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-1,2,4-triazol-3-amine
CID 18334412
N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide
CID 139795073
2-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[2-[(methylsulfanylperoxyamino)methyl]phenyl]methyl]ethanamine
CID 18334440
4-[4-[benzyl(methyl)amino]butyl]phenol
CID 82188000
4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068076
N-benzyl-3-(2,5-dimethylpyrrol-1-yl)-N-methylpropan-1-amine
CID 43510639

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane?
The IUPAC name of 4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane (CID 160626614) is 4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane.
What is the SMILES notation for 4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane?
The canonical SMILES for 4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane is C.Cc1ccc2c(c1C)N(CCCN(C)Cc1ccc(O)cc1)c1ccccc1S2=O.
What is the InChIKey of 4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane?
The InChIKey is RHJOWKRNTZHISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S.CH4/c1-18-9-14-24-25(19(18)2)27(22-7-4-5-8-23(22)30(24)29)16-6-15-26(3)17-20-10-12-21(28)13-11-20;/h4-5,7-14,28H,6,15-17H2,1-3H3;1H4.
What are the key properties of 4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane?
4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane has a molecular weight of 436.62 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane is sourced from PubChem (CID 160626614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).