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

C28H30N2O3S — CID 58293886

IUPACtert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(N3c4ccccc4Sc4ccccc43)cc2)CC1
InChIInChI=1S/C28H30N2O3S/c1-28(2,3)33-27(31)29-18-16-22(17-19-29)32-21-14-12-20(13-15-21)30-23-8-4-6-10-25(23)34-26-11-7-5-9-24(26)30/h4-15,22H,16-19H2,1-3H3
InChIKeyBTHMMUFKQURZEV-UHFFFAOYSA-N
MW474.63 g/mol
LogP7.40
Rot. Bonds3

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

tert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate (PubChem CID 58293886) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is tert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate
PubChem CID58293886
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC Nametert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(N3c4ccccc4Sc4ccccc43)cc2)CC1
InChIInChI=1S/C28H30N2O3S/c1-28(2,3)33-27(31)29-18-16-22(17-19-29)32-21-14-12-20(13-15-21)30-23-8-4-6-10-25(23)34-26-11-7-5-9-24(26)30/h4-15,22H,16-19H2,1-3H3
InChIKeyBTHMMUFKQURZEV-UHFFFAOYSA-N
XLogP7.40
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate
CID 70077895
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[4-(2-methyl-4-oxoquinazolin-3-yl)phenoxy]piperidine-1-carboxylate
CID 23151302
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690416
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate
CID 165111874
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
2-methoxy-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 70065571
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate (CID 58293886) is tert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(N3c4ccccc4Sc4ccccc43)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate?
The InChIKey is BTHMMUFKQURZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-28(2,3)33-27(31)29-18-16-22(17-19-29)32-21-14-12-20(13-15-21)30-23-8-4-6-10-25(23)34-26-11-7-5-9-24(26)30/h4-15,22H,16-19H2,1-3H3.
What are the key properties of tert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate?
tert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate has a molecular weight of 474.63 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 58293886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).