tert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate

C25H35F2N3O2S — CID 145101841

IUPACtert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate
SMILESCC(NNC(=O)OC(C)(C)C)c1cc(F)c(CN2SC(C3=CCCC=C3)CC[C@@H]2C)cc1F
InChIInChI=1S/C25H35F2N3O2S/c1-16-11-12-23(18-9-7-6-8-10-18)33-30(16)15-19-13-22(27)20(14-21(19)26)17(2)28-29-24(31)32-25(3,4)5/h7,9-10,13-14,16-17,23,28H,6,8,11-12,15H2,1-5H3,(H,29,31)/t16-,17?,23?/m0/s1
InChIKeyMOEBPONMBZLTKN-RJNZEALMSA-N
MW479.64 g/mol
LogP6.33
Rot. Bonds6

About tert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate

tert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate (PubChem CID 145101841) has the molecular formula C25H35F2N3O2S and a molecular weight of 479.64 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate
PubChem CID145101841
Molecular FormulaC25H35F2N3O2S
Molecular Weight479.64 g/mol
Exact Mass479.24
IUPAC Nametert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate
SMILESCC(NNC(=O)OC(C)(C)C)c1cc(F)c(CN2SC(C3=CCCC=C3)CC[C@@H]2C)cc1F
InChIInChI=1S/C25H35F2N3O2S/c1-16-11-12-23(18-9-7-6-8-10-18)33-30(16)15-19-13-22(27)20(14-21(19)26)17(2)28-29-24(31)32-25(3,4)5/h7,9-10,13-14,16-17,23,28H,6,8,11-12,15H2,1-5H3,(H,29,31)/t16-,17?,23?/m0/s1
InChIKeyMOEBPONMBZLTKN-RJNZEALMSA-N
XLogP6.33
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate (CID 145101841) is tert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate is CC(NNC(=O)OC(C)(C)C)c1cc(F)c(CN2SC(C3=CCCC=C3)CC[C@@H]2C)cc1F.
What is the InChIKey of tert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate?
The InChIKey is MOEBPONMBZLTKN-RJNZEALMSA-N. The full InChI is InChI=1S/C25H35F2N3O2S/c1-16-11-12-23(18-9-7-6-8-10-18)33-30(16)15-19-13-22(27)20(14-21(19)26)17(2)28-29-24(31)32-25(3,4)5/h7,9-10,13-14,16-17,23,28H,6,8,11-12,15H2,1-5H3,(H,29,31)/t16-,17?,23?/m0/s1.
What are the key properties of tert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate?
tert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate has a molecular weight of 479.64 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethylamino]carbamate is sourced from PubChem (CID 145101841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).