acetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine

C21H26N2O2S — CID 2834213

IUPACacetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine
SMILESCC(=O)O.CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C19H22N2S.C2H4O2/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21;1-2(3)4/h2-5,8-11,15H,6-7,12-14H2,1H3;1H3,(H,3,4)
InChIKeyCOBIOCPXKOZHSU-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.72
Rot. Bonds2

About acetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine

acetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine (PubChem CID 2834213) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is acetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine.

Molecular Properties

Compound Nameacetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine
PubChem CID2834213
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Nameacetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine
SMILESCC(=O)O.CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C19H22N2S.C2H4O2/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21;1-2(3)4/h2-5,8-11,15H,6-7,12-14H2,1H3;1H3,(H,3,4)
InChIKeyCOBIOCPXKOZHSU-UHFFFAOYSA-N
XLogP4.72
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine?
The IUPAC name of acetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine (CID 2834213) is acetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine.
What is the SMILES notation for acetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine?
The canonical SMILES for acetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine is CC(=O)O.CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1.
What is the InChIKey of acetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine?
The InChIKey is COBIOCPXKOZHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S.C2H4O2/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21;1-2(3)4/h2-5,8-11,15H,6-7,12-14H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine?
acetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine has a molecular weight of 370.52 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;10-[(1-methylpiperidin-3-yl)methyl]phenothiazine is sourced from PubChem (CID 2834213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).