tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate

C23H28N2O2S — CID 70077895

IUPACtert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C23H28N2O2S/c1-23(2,3)27-22(26)24-14-12-17(13-15-24)16-25-18-8-4-6-10-20(18)28-21-11-7-5-9-19(21)25/h4-11,17H,12-16H2,1-3H3
InChIKeyVPDYWZMPGVIPHY-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.94
Rot. Bonds2

About tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate

tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate (PubChem CID 70077895) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate
PubChem CID70077895
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Nametert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C23H28N2O2S/c1-23(2,3)27-22(26)24-14-12-17(13-15-24)16-25-18-8-4-6-10-20(18)28-21-11-7-5-9-19(21)25/h4-11,17H,12-16H2,1-3H3
InChIKeyVPDYWZMPGVIPHY-UHFFFAOYSA-N
XLogP5.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate
CID 58293886
tert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate
CID 140979929
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine
CID 14677
tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate
CID 86813725
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
tert-butyl 4-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]piperidine-1-carboxylate
CID 59352597
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate (CID 70077895) is tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2c3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate?
The InChIKey is VPDYWZMPGVIPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-23(2,3)27-22(26)24-14-12-17(13-15-24)16-25-18-8-4-6-10-20(18)28-21-11-7-5-9-19(21)25/h4-11,17H,12-16H2,1-3H3.
What are the key properties of tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate?
tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate has a molecular weight of 396.56 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 70077895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).