2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one

C29H33N3OS — CID 134962845

IUPAC2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIInChI=1S/C29H33N3OS/c1-22(29(33)23-9-4-3-5-10-23)24-13-14-28-26(21-24)32(25-11-6-7-12-27(25)34-28)16-8-15-31-19-17-30(2)18-20-31/h3-7,9-14,21-22H,8,15-20H2,1-2H3
InChIKeyRJDVKXQNXIKVMO-UHFFFAOYSA-N
MW471.67 g/mol
LogP5.91
Rot. Bonds7

About 2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one

2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one (PubChem CID 134962845) has the molecular formula C29H33N3OS and a molecular weight of 471.67 g/mol. Its IUPAC name is 2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one
PubChem CID134962845
Molecular FormulaC29H33N3OS
Molecular Weight471.67 g/mol
Exact Mass471.23
IUPAC Name2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIInChI=1S/C29H33N3OS/c1-22(29(33)23-9-4-3-5-10-23)24-13-14-28-26(21-24)32(25-11-6-7-12-27(25)34-28)16-8-15-31-19-17-30(2)18-20-31/h3-7,9-14,21-22H,8,15-20H2,1-2H3
InChIKeyRJDVKXQNXIKVMO-UHFFFAOYSA-N
XLogP5.91
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one with MolForge

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Related Compounds

bis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone
CID 24839879
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
(E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one
CID 18177389
10-(3-piperazin-1-ylpropyl)-2-propan-2-ylphenothiazine
CID 70892769
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide
CID 70929070
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
(E)-but-2-enedioic acid;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
CID 6433445
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
CID 67474879
1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
CID 71314571

Frequently Asked Questions

What is the IUPAC name of 2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one?
The IUPAC name of 2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one (CID 134962845) is 2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one?
The canonical SMILES for 2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one is CC(C(=O)c1ccccc1)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.
What is the InChIKey of 2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one?
The InChIKey is RJDVKXQNXIKVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3OS/c1-22(29(33)23-9-4-3-5-10-23)24-13-14-28-26(21-24)32(25-11-6-7-12-27(25)34-28)16-8-15-31-19-17-30(2)18-20-31/h3-7,9-14,21-22H,8,15-20H2,1-2H3.
What are the key properties of 2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one?
2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one has a molecular weight of 471.67 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 134962845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).