1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one

C24H31N3O2S — CID 71314571

IUPAC1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
SMILES[2H]C([2H])(O)C([2H])([2H])N1CCN(CCCN2c3ccccc3Sc3ccc(C(=O)CC)cc32)CC1
InChIInChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3/i16D2,17D2
InChIKeyXZSMZRXAEFNJCU-RZOBCMOLSA-N
MW429.62 g/mol
LogP3.88
Rot. Bonds8

About 1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one

1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one (PubChem CID 71314571) has the molecular formula C24H31N3O2S and a molecular weight of 429.62 g/mol. Its IUPAC name is 1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
PubChem CID71314571
Molecular FormulaC24H31N3O2S
Molecular Weight429.62 g/mol
Exact Mass429.24
IUPAC Name1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
SMILES[2H]C([2H])(O)C([2H])([2H])N1CCN(CCCN2c3ccccc3Sc3ccc(C(=O)CC)cc32)CC1
InChIInChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3/i16D2,17D2
InChIKeyXZSMZRXAEFNJCU-RZOBCMOLSA-N
XLogP3.88
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.62
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one
CID 18177389
(E)-but-2-enedioic acid;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
CID 6433445
10-(3-piperazin-1-ylpropyl)phenothiazine-2-carboxamide
CID 25008399
bis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone
CID 24839879
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
CID 67474879
(Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one
CID 20838698
3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol
CID 160894276
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;pentanoate
CID 131740566
bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 25111881
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one
CID 134962845
N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide
CID 67827759

Frequently Asked Questions

What is the IUPAC name of 1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one?
The IUPAC name of 1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one (CID 71314571) is 1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one.
What is the SMILES notation for 1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one?
The canonical SMILES for 1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one is [2H]C([2H])(O)C([2H])([2H])N1CCN(CCCN2c3ccccc3Sc3ccc(C(=O)CC)cc32)CC1.
What is the InChIKey of 1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one?
The InChIKey is XZSMZRXAEFNJCU-RZOBCMOLSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3/i16D2,17D2.
What are the key properties of 1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one?
1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one has a molecular weight of 429.62 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one is sourced from PubChem (CID 71314571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).