[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane

C30H44F2N2O5S — CID 145101779

IUPAC[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane
SMILESCC(c1cc(F)c(CN2CCCC(C3=CCCC=C3)S2)cc1F)N(OC=O)C(=O)OC(C)(C)C.COC(C)(C)C
InChIInChI=1S/C25H32F2N2O4S.C5H12O/c1-17(29(32-16-30)24(31)33-25(2,3)4)20-14-21(26)19(13-22(20)27)15-28-12-8-11-23(34-28)18-9-6-5-7-10-18;1-5(2,3)6-4/h6,9-10,13-14,16-17,23H,5,7-8,11-12,15H2,1-4H3;1-4H3
InChIKeyOPIBFTZWLKODGR-UHFFFAOYSA-N
MW582.75 g/mol
LogP7.67
Rot. Bonds7

About [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane

[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane (PubChem CID 145101779) has the molecular formula C30H44F2N2O5S and a molecular weight of 582.75 g/mol. Its IUPAC name is [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane
PubChem CID145101779
Molecular FormulaC30H44F2N2O5S
Molecular Weight582.75 g/mol
Exact Mass582.29
IUPAC Name[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane
SMILESCC(c1cc(F)c(CN2CCCC(C3=CCCC=C3)S2)cc1F)N(OC=O)C(=O)OC(C)(C)C.COC(C)(C)C
InChIInChI=1S/C25H32F2N2O4S.C5H12O/c1-17(29(32-16-30)24(31)33-25(2,3)4)20-14-21(26)19(13-22(20)27)15-28-12-8-11-23(34-28)18-9-6-5-7-10-18;1-5(2,3)6-4/h6,9-10,13-14,16-17,23H,5,7-8,11-12,15H2,1-4H3;1-4H3
InChIKeyOPIBFTZWLKODGR-UHFFFAOYSA-N
XLogP7.67
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane with MolForge

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Related Compounds

tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 121432550
tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate
CID 121432551
[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] prop-2-ynoate
CID 121432552
[1-[4-[(6-Cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] but-2-ynoate
CID 145101833
[1-[4-[(6-Cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate
CID 145101780
Tert-butyl 4-[bis(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate;methylsulfanyloxymethane
CID 170615232

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane?
The IUPAC name of [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane (CID 145101779) is [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane.
What is the SMILES notation for [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane?
The canonical SMILES for [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane is CC(c1cc(F)c(CN2CCCC(C3=CCCC=C3)S2)cc1F)N(OC=O)C(=O)OC(C)(C)C.COC(C)(C)C.
What is the InChIKey of [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane?
The InChIKey is OPIBFTZWLKODGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O4S.C5H12O/c1-17(29(32-16-30)24(31)33-25(2,3)4)20-14-21(26)19(13-22(20)27)15-28-12-8-11-23(34-28)18-9-6-5-7-10-18;1-5(2,3)6-4/h6,9-10,13-14,16-17,23H,5,7-8,11-12,15H2,1-4H3;1-4H3.
What are the key properties of [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane?
[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane has a molecular weight of 582.75 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate;2-methoxy-2-methylpropane is sourced from PubChem (CID 145101779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).