2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol

C26H30N2O3S — CID 20715049

IUPAC2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol
SMILESCc1ccc2c(c1C)N(CCCN(Cc1ccccc1)CC(O)O)c1ccccc1S2=O
InChIInChI=1S/C26H30N2O3S/c1-19-13-14-24-26(20(19)2)28(22-11-6-7-12-23(22)32(24)31)16-8-15-27(18-25(29)30)17-21-9-4-3-5-10-21/h3-7,9-14,25,29-30H,8,15-18H2,1-2H3
InChIKeyMPFWMEWIZTYLPP-UHFFFAOYSA-N
MW450.60 g/mol
LogP4.12
Rot. Bonds8

About 2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol

2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol (PubChem CID 20715049) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is 2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol.

Molecular Properties

Compound Name2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol
PubChem CID20715049
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Name2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol
SMILESCc1ccc2c(c1C)N(CCCN(Cc1ccccc1)CC(O)O)c1ccccc1S2=O
InChIInChI=1S/C26H30N2O3S/c1-19-13-14-24-26(20(19)2)28(22-11-6-7-12-23(22)32(24)31)16-8-15-27(18-25(29)30)17-21-9-4-3-5-10-21/h3-7,9-14,25,29-30H,8,15-18H2,1-2H3
InChIKeyMPFWMEWIZTYLPP-UHFFFAOYSA-N
XLogP4.12
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid
CID 20715046
2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile
CID 163596583
4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane
CID 160626614
N-benzyl-3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine
CID 12052197
10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide
CID 12052203
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
2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol
CID 18334454
N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide
CID 139795073
3-(8-chloro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine
CID 18334572
3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine
CID 20715052

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol?
The IUPAC name of 2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol (CID 20715049) is 2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol.
What is the SMILES notation for 2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol?
The canonical SMILES for 2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol is Cc1ccc2c(c1C)N(CCCN(Cc1ccccc1)CC(O)O)c1ccccc1S2=O.
What is the InChIKey of 2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol?
The InChIKey is MPFWMEWIZTYLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-19-13-14-24-26(20(19)2)28(22-11-6-7-12-23(22)32(24)31)16-8-15-27(18-25(29)30)17-21-9-4-3-5-10-21/h3-7,9-14,25,29-30H,8,15-18H2,1-2H3.
What are the key properties of 2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol?
2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol has a molecular weight of 450.60 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol is sourced from PubChem (CID 20715049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).