10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol

C43H54N6O2S2 — CID 174902133

IUPAC10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol
SMILESCC(CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21.CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H33N3O2S.C19H21N3S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27;1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h2-9,20,28H,10-19H2,1H3;4-10,14H,12-13H2,1-3H3
InChIKeyXPZCFCWOQGNUBK-UHFFFAOYSA-N
MW751.08 g/mol
LogP7.91
Rot. Bonds13

About 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol

10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol (PubChem CID 174902133) has the molecular formula C43H54N6O2S2 and a molecular weight of 751.08 g/mol. Its IUPAC name is 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol
PubChem CID174902133
Molecular FormulaC43H54N6O2S2
Molecular Weight751.08 g/mol
Exact Mass750.37
IUPAC Name10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol
SMILESCC(CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21.CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H33N3O2S.C19H21N3S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27;1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h2-9,20,28H,10-19H2,1H3;4-10,14H,12-13H2,1-3H3
InChIKeyXPZCFCWOQGNUBK-UHFFFAOYSA-N
XLogP7.91
TPSA69.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.08
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride
CID 10300612
2-[2-[4-[(2S)-3-(2-chlorophenothiazin-10-yl)-2-methylpropyl]piperazin-1-yl]ethoxy]ethanol
CID 92774175
7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile
CID 76901139
(2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
CID 15558621
2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;methane;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
CID 158795285
(5R)-10-[(2R)-3-(dimethylamino)-2-methylpropyl]-5-oxophenothiazine-2-carbonitrile
CID 95162231
3-(2-chlorophenothiazin-10-yl)-N,N-diethylpropan-1-amine;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide;10-[3-(4-hydroxypiperazin-1-yl)propyl]phenothiazine-2-carbonitrile;methane;N,N,2-trimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine
CID 160997687
10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbonitrile;hydrochloride
CID 19020543
1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one
CID 23276631
(2R,3R)-2,3-dihydroxybutanedioic acid;bis((2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine)
CID 91827206
2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 90213954
(Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 6420056

Frequently Asked Questions

What is the IUPAC name of 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol (CID 174902133) is 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol is CC(CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21.CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol?
The InChIKey is XPZCFCWOQGNUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S.C19H21N3S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27;1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h2-9,20,28H,10-19H2,1H3;4-10,14H,12-13H2,1-3H3.
What are the key properties of 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol?
10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol has a molecular weight of 751.08 g/mol, XLogP of 7.91, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile;2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 174902133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).