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

C23H28N2O2S — CID 140979929

IUPACtert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc3c2Nc2ccccc2S3)CC1
InChIInChI=1S/C23H28N2O2S/c1-23(2,3)27-22(26)25-13-11-16(12-14-25)15-17-7-6-10-20-21(17)24-18-8-4-5-9-19(18)28-20/h4-10,16,24H,11-15H2,1-3H3
InChIKeyMBMSJGNCJYYODD-UHFFFAOYSA-N
MW396.56 g/mol
LogP6.08
Rot. Bonds2

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

tert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate (PubChem CID 140979929) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is tert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate
PubChem CID140979929
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Nametert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc3c2Nc2ccccc2S3)CC1
InChIInChI=1S/C23H28N2O2S/c1-23(2,3)27-22(26)25-13-11-16(12-14-25)15-17-7-6-10-20-21(17)24-18-8-4-5-9-19(18)28-20/h4-10,16,24H,11-15H2,1-3H3
InChIKeyMBMSJGNCJYYODD-UHFFFAOYSA-N
XLogP6.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate
CID 70077895
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate
CID 144921878
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidine-1-carboxylate
CID 162482506
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide
CID 67972198
tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate
CID 121305491
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate (CID 140979929) is tert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cccc3c2Nc2ccccc2S3)CC1.
What is the InChIKey of tert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate?
The InChIKey is MBMSJGNCJYYODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-23(2,3)27-22(26)25-13-11-16(12-14-25)15-17-7-6-10-20-21(17)24-18-8-4-5-9-19(18)28-20/h4-10,16,24H,11-15H2,1-3H3.
What are the key properties of tert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate?
tert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate has a molecular weight of 396.56 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 140979929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).