2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile

C21H22N4OS — CID 163596583

IUPAC2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile
SMILESCc1ccc2c(c1C)N(CCCN(CC#N)CC#N)c1ccccc1S2=O
InChIInChI=1S/C21H22N4OS/c1-16-8-9-20-21(17(16)2)25(13-5-12-24(14-10-22)15-11-23)18-6-3-4-7-19(18)27(20)26/h3-4,6-9H,5,12-15H2,1-2H3
InChIKeyGTYRBOREAIGFHO-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.66
Rot. Bonds6

About 2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile

2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile (PubChem CID 163596583) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile
PubChem CID163596583
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile
SMILESCc1ccc2c(c1C)N(CCCN(CC#N)CC#N)c1ccccc1S2=O
InChIInChI=1S/C21H22N4OS/c1-16-8-9-20-21(17(16)2)25(13-5-12-24(14-10-22)15-11-23)18-6-3-4-7-19(18)27(20)26/h3-4,6-9H,5,12-15H2,1-2H3
InChIKeyGTYRBOREAIGFHO-UHFFFAOYSA-N
XLogP3.66
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol
CID 20715049
2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione
CID 12052205
3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine
CID 18334617
4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane
CID 160626614
1,2-dimethyl-10-(3-piperidin-1-ylpropyl)phenothiazine 5-oxide
CID 18334407
N-benzyl-3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine
CID 12052197
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
3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine
CID 20633041
10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide
CID 12052203
2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol
CID 18334454

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile (CID 163596583) is 2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile is Cc1ccc2c(c1C)N(CCCN(CC#N)CC#N)c1ccccc1S2=O.
What is the InChIKey of 2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile?
The InChIKey is GTYRBOREAIGFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-16-8-9-20-21(17(16)2)25(13-5-12-24(14-10-22)15-11-23)18-6-3-4-7-19(18)27(20)26/h3-4,6-9H,5,12-15H2,1-2H3.
What are the key properties of 2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile?
2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile has a molecular weight of 378.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile is sourced from PubChem (CID 163596583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).