tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate

C23H35N3O5S — CID 165137254

IUPACtert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=NCC2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C23H35N3O5S/c1-23(2,3)31-22(28)26-13-15-32(29,16-14-26)24-17-19-9-11-25(12-10-19)21(27)30-18-20-7-5-4-6-8-20/h4-8,19H,9-18H2,1-3H3
InChIKeyVXDHIVHIXDIKJE-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate

tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate (PubChem CID 165137254) has the molecular formula C23H35N3O5S and a molecular weight of 465.62 g/mol. Its IUPAC name is tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate
PubChem CID165137254
Molecular FormulaC23H35N3O5S
Molecular Weight465.62 g/mol
Exact Mass465.23
IUPAC Nametert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=NCC2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C23H35N3O5S/c1-23(2,3)31-22(28)26-13-15-32(29,16-14-26)24-17-19-9-11-25(12-10-19)21(27)30-18-20-7-5-4-6-8-20/h4-8,19H,9-18H2,1-3H3
InChIKeyVXDHIVHIXDIKJE-UHFFFAOYSA-N
XLogP3.75
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate with MolForge

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Related Compounds

benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 163378117
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate?
The IUPAC name of tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate (CID 165137254) is tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate?
The canonical SMILES for tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=NCC2CCN(C(=O)OCc3ccccc3)CC2)CC1.
What is the InChIKey of tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate?
The InChIKey is VXDHIVHIXDIKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5S/c1-23(2,3)31-22(28)26-13-15-32(29,16-14-26)24-17-19-9-11-25(12-10-19)21(27)30-18-20-7-5-4-6-8-20/h4-8,19H,9-18H2,1-3H3.
What are the key properties of tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate?
tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate has a molecular weight of 465.62 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 165137254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).