methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate

C26H36FN3O4S — CID 118008993

About methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate

methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate (PubChem CID 118008993) has the molecular formula C26H36FN3O4S and a molecular weight of 505.66 g/mol. Its IUPAC name is methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate
• PubChem CID: 118008993
• Molecular Formula: C26H36FN3O4S
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.24
• IUPAC Name: methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate
• SMILES: CN=S1(=O)CCN(c2ccc(-c3oc(C(C)(C)C)nc3[C@@H]3CC[C@H](F)C[C@H]3C(=O)OC)cc2)CC1
• InChI: InChI=1S/C26H36FN3O4S/c1-26(2,3)25-29-22(20-11-8-18(27)16-21(20)24(31)33-5)23(34-25)17-6-9-19(10-7-17)30-12-14-35(32,28-4)15-13-30/h6-7,9-10,18,20-21H,8,11-16H2,1-5H3/t18-,20+,21+/m0/s1
• InChIKey: IJGDVSNZLJEYHQ-CEWLAPEOSA-N
• XLogP: 4.95
• TPSA: 85.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate?

The IUPAC name of methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate (CID 118008993) is methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate.

What is the SMILES notation for methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate?

The canonical SMILES for methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate is CN=S1(=O)CCN(c2ccc(-c3oc(C(C)(C)C)nc3[C@@H]3CC[C@H](F)C[C@H]3C(=O)OC)cc2)CC1.

What is the InChIKey of methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate?

The InChIKey is IJGDVSNZLJEYHQ-CEWLAPEOSA-N. The full InChI is InChI=1S/C26H36FN3O4S/c1-26(2,3)25-29-22(20-11-8-18(27)16-21(20)24(31)33-5)23(34-25)17-6-9-19(10-7-17)30-12-14-35(32,28-4)15-13-30/h6-7,9-10,18,20-21H,8,11-16H2,1-5H3/t18-,20+,21+/m0/s1.

What are the key properties of methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate?

methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate is sourced from PubChem (CID 118008993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).