(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide

C49H51F2N5O6S — CID 159158249

IUPAC(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide
SMILESC=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3nnc(C)s3)cc2)C(=O)O1.C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(C(=O)CNC(C)=O)cc2)C(=O)O1
InChIInChI=1S/C25H27FN2O4.C24H24FN3O2S/c1-4-13-25(21-9-11-22(26)12-10-21)14-15-28(24(31)32-25)17(2)19-5-7-20(8-6-19)23(30)16-27-18(3)29;1-4-13-24(20-9-11-21(25)12-10-20)14-15-28(23(29)30-24)16(2)18-5-7-19(8-6-18)22-27-26-17(3)31-22/h4-12,17H,1,13-16H2,2-3H3,(H,27,29);4-12,16H,1,13-15H2,2-3H3/t17-,25+;16-,24+/m00/s1
InChIKeyKKDXXVOOQPVDEW-MCOYCXLKSA-N
MW876.04 g/mol
LogP10.55
Rot. Bonds14

About (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide

(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide (PubChem CID 159158249) has the molecular formula C49H51F2N5O6S and a molecular weight of 876.04 g/mol. Its IUPAC name is (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide
PubChem CID159158249
Molecular FormulaC49H51F2N5O6S
Molecular Weight876.04 g/mol
Exact Mass875.35
IUPAC Name(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide
SMILESC=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3nnc(C)s3)cc2)C(=O)O1.C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(C(=O)CNC(C)=O)cc2)C(=O)O1
InChIInChI=1S/C25H27FN2O4.C24H24FN3O2S/c1-4-13-25(21-9-11-22(26)12-10-21)14-15-28(24(31)32-25)17(2)19-5-7-20(8-6-19)23(30)16-27-18(3)29;1-4-13-24(20-9-11-21(25)12-10-20)14-15-28(23(29)30-24)16(2)18-5-7-19(8-6-18)22-27-26-17(3)31-22/h4-12,17H,1,13-16H2,2-3H3,(H,27,29);4-12,16H,1,13-15H2,2-3H3/t17-,25+;16-,24+/m00/s1
InChIKeyKKDXXVOOQPVDEW-MCOYCXLKSA-N
XLogP10.55
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.04
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide?
The IUPAC name of (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide (CID 159158249) is (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide.
What is the SMILES notation for (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide?
The canonical SMILES for (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide is C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3nnc(C)s3)cc2)C(=O)O1.C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(C(=O)CNC(C)=O)cc2)C(=O)O1.
What is the InChIKey of (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide?
The InChIKey is KKDXXVOOQPVDEW-MCOYCXLKSA-N. The full InChI is InChI=1S/C25H27FN2O4.C24H24FN3O2S/c1-4-13-25(21-9-11-22(26)12-10-21)14-15-28(24(31)32-25)17(2)19-5-7-20(8-6-19)23(30)16-27-18(3)29;1-4-13-24(20-9-11-21(25)12-10-20)14-15-28(23(29)30-24)16(2)18-5-7-19(8-6-18)22-27-26-17(3)31-22/h4-12,17H,1,13-16H2,2-3H3,(H,27,29);4-12,16H,1,13-15H2,2-3H3/t17-,25+;16-,24+/m00/s1.
What are the key properties of (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide?
(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide has a molecular weight of 876.04 g/mol, XLogP of 10.55, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one;N-[2-[4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-2-oxo-6-prop-2-enyl-1,3-oxazinan-3-yl]ethyl]phenyl]-2-oxoethyl]acetamide is sourced from PubChem (CID 159158249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).