tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate

C25H33F2N3O4S — CID 121432463

IUPACtert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate
SMILESCC(NNC(=O)OC(C)(C)C)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C25H33F2N3O4S/c1-16-11-12-23(18-9-7-6-8-10-18)35(32,33)30(16)15-19-13-22(27)20(14-21(19)26)17(2)28-29-24(31)34-25(3,4)5/h6-10,13-14,16-17,23,28H,11-12,15H2,1-5H3,(H,29,31)/t16-,17?,23+/m0/s1
InChIKeyLKDMQDYLCWPTDC-BJZPFVDKSA-N
MW509.62 g/mol
LogP5.11
Rot. Bonds6

About tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate

tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate (PubChem CID 121432463) has the molecular formula C25H33F2N3O4S and a molecular weight of 509.62 g/mol. Its IUPAC name is tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate
PubChem CID121432463
Molecular FormulaC25H33F2N3O4S
Molecular Weight509.62 g/mol
Exact Mass509.22
IUPAC Nametert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate
SMILESCC(NNC(=O)OC(C)(C)C)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C25H33F2N3O4S/c1-16-11-12-23(18-9-7-6-8-10-18)35(32,33)30(16)15-19-13-22(27)20(14-21(19)26)17(2)28-29-24(31)34-25(3,4)5/h6-10,13-14,16-17,23,28H,11-12,15H2,1-5H3,(H,29,31)/t16-,17?,23+/m0/s1
InChIKeyLKDMQDYLCWPTDC-BJZPFVDKSA-N
XLogP5.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate?
The IUPAC name of 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) is tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate?
The canonical SMILES for tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate is CC(NNC(=O)OC(C)(C)C)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate?
The InChIKey is LKDMQDYLCWPTDC-BJZPFVDKSA-N. The full InChI is InChI=1S/C25H33F2N3O4S/c1-16-11-12-23(18-9-7-6-8-10-18)35(32,33)30(16)15-19-13-22(27)20(14-21(19)26)17(2)28-29-24(31)34-25(3,4)5/h6-10,13-14,16-17,23,28H,11-12,15H2,1-5H3,(H,29,31)/t16-,17?,23+/m0/s1.
What are the key properties of tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate?
tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate has a molecular weight of 509.62 g/mol, XLogP of 5.11, 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-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]carbamate is sourced from PubChem (CID 121432463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).