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

C26H33FN2O4S — CID 139542406

IUPACN-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
SMILESCCNC(=O)C1(c2ccc(CN3[C@@H](C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C26H33FN2O4S/c1-3-28-25(30)26(13-15-33-16-14-26)22-11-10-21(23(27)17-22)18-29-19(2)9-12-24(34(29,31)32)20-7-5-4-6-8-20/h4-8,10-11,17,19,24H,3,9,12-16,18H2,1-2H3,(H,28,30)/t19-,24?/m0/s1
InChIKeyRNNVMAQTDUXLBX-XGLRFROISA-N
MW488.63 g/mol
LogP4.07
Rot. Bonds6

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

N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide (PubChem CID 139542406) has the molecular formula C26H33FN2O4S and a molecular weight of 488.63 g/mol. Its IUPAC name is N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
PubChem CID139542406
Molecular FormulaC26H33FN2O4S
Molecular Weight488.63 g/mol
Exact Mass488.21
IUPAC NameN-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
SMILESCCNC(=O)C1(c2ccc(CN3[C@@H](C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C26H33FN2O4S/c1-3-28-25(30)26(13-15-33-16-14-26)22-11-10-21(23(27)17-22)18-29-19(2)9-12-24(34(29,31)32)20-7-5-4-6-8-20/h4-8,10-11,17,19,24H,3,9,12-16,18H2,1-2H3,(H,28,30)/t19-,24?/m0/s1
InChIKeyRNNVMAQTDUXLBX-XGLRFROISA-N
XLogP4.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide with MolForge

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Related Compounds

4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide
CID 123199015
methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118232533
[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-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-amine
CID 123437580
2-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide
CID 123725565
2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide
CID 129114745
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide
CID 118232551
2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid
CID 139528831
ethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate
CID 123671266
methyl 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118223051
ethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate
CID 123787721
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxycyclobutane-1-carboxamide
CID 129114739

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The IUPAC name of N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide (CID 139542406) is N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The canonical SMILES for N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide is CCNC(=O)C1(c2ccc(CN3[C@@H](C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.
What is the InChIKey of N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The InChIKey is RNNVMAQTDUXLBX-XGLRFROISA-N. The full InChI is InChI=1S/C26H33FN2O4S/c1-3-28-25(30)26(13-15-33-16-14-26)22-11-10-21(23(27)17-22)18-29-19(2)9-12-24(34(29,31)32)20-7-5-4-6-8-20/h4-8,10-11,17,19,24H,3,9,12-16,18H2,1-2H3,(H,28,30)/t19-,24?/m0/s1.
What are the key properties of N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 139542406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).