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

C25H33F2N3O3S — CID 145101869

IUPACtert-butyl N-[[2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetyl]amino]carbamate
SMILESC[C@H]1CCC(C2=CCCC=C2)SN1Cc1cc(F)c(CC(=O)NNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C25H33F2N3O3S/c1-16-10-11-22(17-8-6-5-7-9-17)34-30(16)15-19-13-20(26)18(12-21(19)27)14-23(31)28-29-24(32)33-25(2,3)4/h6,8-9,12-13,16,22H,5,7,10-11,14-15H2,1-4H3,(H,28,31)(H,29,32)/t16-,22?/m0/s1
InChIKeyDYTMRFRHWMEUNC-CISYCMJJSA-N
MW493.62 g/mol
LogP5.34
Rot. Bonds5

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

tert-butyl N-[[2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetyl]amino]carbamate (PubChem CID 145101869) has the molecular formula C25H33F2N3O3S and a molecular weight of 493.62 g/mol. Its IUPAC name is tert-butyl N-[[2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetyl]amino]carbamate
PubChem CID145101869
Molecular FormulaC25H33F2N3O3S
Molecular Weight493.62 g/mol
Exact Mass493.22
IUPAC Nametert-butyl N-[[2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetyl]amino]carbamate
SMILESC[C@H]1CCC(C2=CCCC=C2)SN1Cc1cc(F)c(CC(=O)NNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C25H33F2N3O3S/c1-16-10-11-22(17-8-6-5-7-9-17)34-30(16)15-19-13-20(26)18(12-21(19)27)14-23(31)28-29-24(32)33-25(2,3)4/h6,8-9,12-13,16,22H,5,7,10-11,14-15H2,1-4H3,(H,28,31)(H,29,32)/t16-,22?/m0/s1
InChIKeyDYTMRFRHWMEUNC-CISYCMJJSA-N
XLogP5.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.34
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'}

Analyze tert-butyl N-[[2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetyl]amino]carbamate with MolForge

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Related Compounds

Tert-butyl 2-(4-fluorophenyl)-6-oxopiperidin-1-ylcarbamate
CID 66859411
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide
CID 121414893
2-[2,5-Difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]propanehydrazide
CID 121414894
2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide
CID 121432460
tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate
CID 121432463
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetohydrazide
CID 121432472
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide
CID 121432483
2-[2,5-Difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]-2-methylpropanehydrazide
CID 145101789
2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetohydrazide
CID 145101790
2-[2,5-difluoro-4-[[(3S)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methylthiazinan-2-yl]methyl]phenyl]propanehydrazide
CID 145101798
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
tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate
CID 145101857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetyl]amino]carbamate (CID 145101869) is tert-butyl N-[[2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetyl]amino]carbamate is C[C@H]1CCC(C2=CCCC=C2)SN1Cc1cc(F)c(CC(=O)NNC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[[2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetyl]amino]carbamate?
The InChIKey is DYTMRFRHWMEUNC-CISYCMJJSA-N. The full InChI is InChI=1S/C25H33F2N3O3S/c1-16-10-11-22(17-8-6-5-7-9-17)34-30(16)15-19-13-20(26)18(12-21(19)27)14-23(31)28-29-24(32)33-25(2,3)4/h6,8-9,12-13,16,22H,5,7,10-11,14-15H2,1-4H3,(H,28,31)(H,29,32)/t16-,22?/m0/s1.
What are the key properties of tert-butyl N-[[2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetyl]amino]carbamate?
tert-butyl N-[[2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetyl]amino]carbamate has a molecular weight of 493.62 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]acetyl]amino]carbamate is sourced from PubChem (CID 145101869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).