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

C27H35FN2O5S — CID 118232665

IUPAC4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCCCO)CCOCC2)cc1F
InChIInChI=1S/C27H35FN2O5S/c1-20-8-11-25(21-6-3-2-4-7-21)36(33,34)30(20)19-22-9-10-23(18-24(22)28)27(12-16-35-17-13-27)26(32)29-14-5-15-31/h2-4,6-7,9-10,18,20,25,31H,5,8,11-17,19H2,1H3,(H,29,32)/t20-,25+/m0/s1
InChIKeyVZXOHHRUKKBPHT-NBGIEHNGSA-N
MW518.65 g/mol
LogP3.43
Rot. Bonds8

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

4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide (PubChem CID 118232665) 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-(3-hydroxypropyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
PubChem CID118232665
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-(3-hydroxypropyl)oxane-4-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCCCO)CCOCC2)cc1F
InChIInChI=1S/C27H35FN2O5S/c1-20-8-11-25(21-6-3-2-4-7-21)36(33,34)30(20)19-22-9-10-23(18-24(22)28)27(12-16-35-17-13-27)26(32)29-14-5-15-31/h2-4,6-7,9-10,18,20,25,31H,5,8,11-17,19H2,1H3,(H,29,32)/t20-,25+/m0/s1
InChIKeyVZXOHHRUKKBPHT-NBGIEHNGSA-N
XLogP3.43
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-thiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide
CID 118223028
US9751873, Example 143
CID 118223050
US9751873, Example 130
CID 118223131
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanamide
CID 118232466
[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methylcarbamic acid
CID 118232489
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-propyloxane-4-carboxamide
CID 118232496
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
N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 118232498
N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide
CID 118232499
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 118232500
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
CID 118232523
N-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 118232526

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-(3-hydroxypropyl)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-(3-hydroxypropyl)oxane-4-carboxamide (CID 118232665) is 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxypropyl)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-(3-hydroxypropyl)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-(3-hydroxypropyl)oxane-4-carboxamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCCCO)CCOCC2)cc1F.
What is the InChIKey of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide?
The InChIKey is VZXOHHRUKKBPHT-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H35FN2O5S/c1-20-8-11-25(21-6-3-2-4-7-21)36(33,34)30(20)19-22-9-10-23(18-24(22)28)27(12-16-35-17-13-27)26(32)29-14-5-15-31/h2-4,6-7,9-10,18,20,25,31H,5,8,11-17,19H2,1H3,(H,29,32)/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-(3-hydroxypropyl)oxane-4-carboxamide?
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide has a molecular weight of 518.65 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 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-(3-hydroxypropyl)oxane-4-carboxamide is sourced from PubChem (CID 118232665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).