3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide

C26H28FN3O3S — CID 66856747

IUPAC3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
SMILESCc1nc(C)c(-c2ccc([C@H](C)N3CCC(CCC(N)=O)(c4ccc(F)cc4)OC3=O)cc2)s1
InChIInChI=1S/C26H28FN3O3S/c1-16-24(34-18(3)29-16)20-6-4-19(5-7-20)17(2)30-15-14-26(33-25(30)32,13-12-23(28)31)21-8-10-22(27)11-9-21/h4-11,17H,12-15H2,1-3H3,(H2,28,31)/t17-,26?/m0/s1
InChIKeyJAGSUHIPFYYECP-WFFHQLTOSA-N
MW481.59 g/mol
LogP5.63
Rot. Bonds7

About 3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide

3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide (PubChem CID 66856747) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is 3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide.

Molecular Properties

Compound Name3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
PubChem CID66856747
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
SMILESCc1nc(C)c(-c2ccc([C@H](C)N3CCC(CCC(N)=O)(c4ccc(F)cc4)OC3=O)cc2)s1
InChIInChI=1S/C26H28FN3O3S/c1-16-24(34-18(3)29-16)20-6-4-19(5-7-20)17(2)30-15-14-26(33-25(30)32,13-12-23(28)31)21-8-10-22(27)11-9-21/h4-11,17H,12-15H2,1-3H3,(H2,28,31)/t17-,26?/m0/s1
InChIKeyJAGSUHIPFYYECP-WFFHQLTOSA-N
XLogP5.63
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The IUPAC name of 3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide (CID 66856747) is 3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide.
What is the SMILES notation for 3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The canonical SMILES for 3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide is Cc1nc(C)c(-c2ccc([C@H](C)N3CCC(CCC(N)=O)(c4ccc(F)cc4)OC3=O)cc2)s1.
What is the InChIKey of 3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The InChIKey is JAGSUHIPFYYECP-WFFHQLTOSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-16-24(34-18(3)29-16)20-6-4-19(5-7-20)17(2)30-15-14-26(33-25(30)32,13-12-23(28)31)21-8-10-22(27)11-9-21/h4-11,17H,12-15H2,1-3H3,(H2,28,31)/t17-,26?/m0/s1.
What are the key properties of 3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide has a molecular weight of 481.59 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide is sourced from PubChem (CID 66856747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).