tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate

C25H34F2N4O3S — CID 145101857

About tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate

tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate (PubChem CID 145101857) has the molecular formula C25H34F2N4O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate
• PubChem CID: 145101857
• Molecular Formula: C25H34F2N4O3S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.23
• IUPAC Name: tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate
• SMILES: CC(c1cc(F)c(CN2CCCC(C3=CCCC=C3)S2)cc1F)N(NC(=O)OC(C)(C)C)C(N)=O
• InChI: InChI=1S/C25H34F2N4O3S/c1-16(31(23(28)32)29-24(33)34-25(2,3)4)19-14-20(26)18(13-21(19)27)15-30-12-8-11-22(35-30)17-9-6-5-7-10-17/h6,9-10,13-14,16,22H,5,7-8,11-12,15H2,1-4H3,(H2,28,32)(H,29,33)
• InChIKey: OQCDFOVGNMXFGV-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate?

The IUPAC name of tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate (CID 145101857) is tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate is CC(c1cc(F)c(CN2CCCC(C3=CCCC=C3)S2)cc1F)N(NC(=O)OC(C)(C)C)C(N)=O.

What is the InChIKey of tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate?

The InChIKey is OQCDFOVGNMXFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O3S/c1-16(31(23(28)32)29-24(33)34-25(2,3)4)19-14-20(26)18(13-21(19)27)15-30-12-8-11-22(35-30)17-9-6-5-7-10-17/h6,9-10,13-14,16,22H,5,7-8,11-12,15H2,1-4H3,(H2,28,32)(H,29,33).

What are the key properties of tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate?

tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate has a molecular weight of 508.64 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate is sourced from PubChem (CID 145101857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).