4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide

C27H35FN2O5S — CID 118232497

IUPAC4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide
SMILESCOCCNC(=O)C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C27H35FN2O5S/c1-20-8-11-25(21-6-4-3-5-7-21)36(32,33)30(20)19-22-9-10-23(18-24(22)28)27(12-15-35-16-13-27)26(31)29-14-17-34-2/h3-7,9-10,18,20,25H,8,11-17,19H2,1-2H3,(H,29,31)/t20-,25+/m0/s1
InChIKeyBDBGFNPHWAPRRH-NBGIEHNGSA-N
MW518.65 g/mol
LogP3.69
Rot. Bonds8

About 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide

4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide (PubChem CID 118232497) has the molecular formula C27H35FN2O5S and a molecular weight of 518.65 g/mol. Its IUPAC name is 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide
PubChem CID118232497
Molecular FormulaC27H35FN2O5S
Molecular Weight518.65 g/mol
Exact Mass518.23
IUPAC Name4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide
SMILESCOCCNC(=O)C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C27H35FN2O5S/c1-20-8-11-25(21-6-4-3-5-7-21)36(32,33)30(20)19-22-9-10-23(18-24(22)28)27(12-15-35-16-13-27)26(31)29-14-17-34-2/h3-7,9-10,18,20,25H,8,11-17,19H2,1-2H3,(H,29,31)/t20-,25+/m0/s1
InChIKeyBDBGFNPHWAPRRH-NBGIEHNGSA-N
XLogP3.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide?
The IUPAC name of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide (CID 118232497) is 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide?
The canonical SMILES for 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide is COCCNC(=O)C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.
What is the InChIKey of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide?
The InChIKey is BDBGFNPHWAPRRH-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H35FN2O5S/c1-20-8-11-25(21-6-4-3-5-7-21)36(32,33)30(20)19-22-9-10-23(18-24(22)28)27(12-15-35-16-13-27)26(31)29-14-17-34-2/h3-7,9-10,18,20,25H,8,11-17,19H2,1-2H3,(H,29,31)/t20-,25+/m0/s1.
What are the key properties of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide?
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide has a molecular weight of 518.65 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide is sourced from PubChem (CID 118232497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).