2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one

C27H27N3O3S — CID 24841470

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one
SMILESCC(C(=O)N1c2ccccc2Sc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H27N3O3S/c1-19(27(31)30-21-6-2-4-8-25(21)34-26-9-5-3-7-22(26)30)29-14-12-28(13-15-29)17-20-10-11-23-24(16-20)33-18-32-23/h2-11,16,19H,12-15,17-18H2,1H3
InChIKeyFCPQVEYNSUUARQ-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.75
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one (PubChem CID 24841470) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one
PubChem CID24841470
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one
SMILESCC(C(=O)N1c2ccccc2Sc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H27N3O3S/c1-19(27(31)30-21-6-2-4-8-25(21)34-26-9-5-3-7-22(26)30)29-14-12-28(13-15-29)17-20-10-11-23-24(16-20)33-18-32-23/h2-11,16,19H,12-15,17-18H2,1H3
InChIKeyFCPQVEYNSUUARQ-UHFFFAOYSA-N
XLogP4.75
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one with MolForge

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Related Compounds

4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 9406687
1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]imidazolidin-2-one
CID 8559724
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide
CID 8546843
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 8531278
2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one
CID 22514867
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8531315
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9444487
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 94036108
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 53498065
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8546713

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one (CID 24841470) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one is CC(C(=O)N1c2ccccc2Sc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one?
The InChIKey is FCPQVEYNSUUARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-19(27(31)30-21-6-2-4-8-25(21)34-26-9-5-3-7-22(26)30)29-14-12-28(13-15-29)17-20-10-11-23-24(16-20)33-18-32-23/h2-11,16,19H,12-15,17-18H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one has a molecular weight of 473.60 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one is sourced from PubChem (CID 24841470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).