2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine

C20H24ClN3S — CID 45280504

IUPAC2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine
SMILES[2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])C([2H])([2H])N2c3ccccc3Sc3ccc(Cl)cc32)C1([2H])[2H]
InChIInChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3/i4D2,9D2,10D2,11D2,12D2,13D2,14D2
InChIKeyWIKYUJGCLQQFNW-NJORCCEASA-N
MW388.04 g/mol
LogP4.58
Rot. Bonds4

About 2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine

2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine (PubChem CID 45280504) has the molecular formula C20H24ClN3S and a molecular weight of 388.04 g/mol. Its IUPAC name is 2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine.

Molecular Properties

Compound Name2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine
PubChem CID45280504
Molecular FormulaC20H24ClN3S
Molecular Weight388.04 g/mol
Exact Mass387.23
IUPAC Name2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine
SMILES[2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])C([2H])([2H])N2c3ccccc3Sc3ccc(Cl)cc32)C1([2H])[2H]
InChIInChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3/i4D2,9D2,10D2,11D2,12D2,13D2,14D2
InChIKeyWIKYUJGCLQQFNW-NJORCCEASA-N
XLogP4.58
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.04
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine with MolForge

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Related Compounds

2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]propyl]phenothiazine
CID 45280559
2-(2-chlorophenothiazin-10-yl)ethanamine
CID 71258304
3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride
CID 71314834
2-chloro-10-[(3-methylphenyl)methyl]phenothiazine
CID 132591419
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine
CID 25203624
2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
1-(2-chlorophenothiazin-10-yl)-N-methyl-N-[(4-methylpiperazin-1-yl)methyl]ethenamine
CID 89080377
1-(2-chlorophenothiazin-10-yl)-N-(4-methylpiperazin-1-yl)oxymethanamine
CID 89080505
3-(2-chlorophenothiazin-10-yl)propyl-diethylazanium
CID 4109407
3-(2-chlorophenothiazin-10-yl)-N,N-bis(ethenyl)propan-1-amine
CID 163912126

Frequently Asked Questions

What is the IUPAC name of 2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine?
The IUPAC name of 2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine (CID 45280504) is 2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine.
What is the SMILES notation for 2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine?
The canonical SMILES for 2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine is [2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])C([2H])([2H])N2c3ccccc3Sc3ccc(Cl)cc32)C1([2H])[2H].
What is the InChIKey of 2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine?
The InChIKey is WIKYUJGCLQQFNW-NJORCCEASA-N. The full InChI is InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3/i4D2,9D2,10D2,11D2,12D2,13D2,14D2.
What are the key properties of 2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine?
2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine has a molecular weight of 388.04 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-10-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propyl]phenothiazine is sourced from PubChem (CID 45280504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).