(4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine

C37H36F2N4O4S — CID 70977570

IUPAC(4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCOc1cccc(Cc2nsc(NC[C@@H](C)c3ccc(F)cc3)n2)c1.O=C(Cc1ccc(F)cc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H20FN3OS.C18H16FNO3/c1-13(15-6-8-16(20)9-7-15)12-21-19-22-18(23-25-19)11-14-4-3-5-17(10-14)24-2;19-15-8-6-14(7-9-15)11-17(21)20-16(12-23-18(20)22)10-13-4-2-1-3-5-13/h3-10,13H,11-12H2,1-2H3,(H,21,22,23);1-9,16H,10-12H2/t13-;16-/m10/s1
InChIKeyULQPRECTYXDNGK-DXSUIOHBSA-N
MW670.78 g/mol
LogP7.45
Rot. Bonds11

About (4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine

(4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 70977570) has the molecular formula C37H36F2N4O4S and a molecular weight of 670.78 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID70977570
Molecular FormulaC37H36F2N4O4S
Molecular Weight670.78 g/mol
Exact Mass670.24
IUPAC Name(4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCOc1cccc(Cc2nsc(NC[C@@H](C)c3ccc(F)cc3)n2)c1.O=C(Cc1ccc(F)cc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H20FN3OS.C18H16FNO3/c1-13(15-6-8-16(20)9-7-15)12-21-19-22-18(23-25-19)11-14-4-3-5-17(10-14)24-2;19-15-8-6-14(7-9-15)11-17(21)20-16(12-23-18(20)22)10-13-4-2-1-3-5-13/h3-10,13H,11-12H2,1-2H3,(H,21,22,23);1-9,16H,10-12H2/t13-;16-/m10/s1
InChIKeyULQPRECTYXDNGK-DXSUIOHBSA-N
XLogP7.45
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.78
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine with MolForge

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Related Compounds

3-[[5-[2-(4-fluorophenyl)propylamino]-1,2,4-thiadiazol-3-yl]methyl]phenol
CID 71281577
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
(4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one
CID 57065946
(4R)-4-benzyl-3-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one
CID 59580359
N-ethyl-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65269206
4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide
CID 90685898
N-[(4-fluorophenyl)methyl]-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
CID 5099058
2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide
CID 4016816
N-[5-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-2-methoxyphenyl]-2,2-dimethyl-N-(2-methylpropyl)propanamide
CID 69308487
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755
(4S)-4-benzyl-3-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3-oxazolidin-2-one
CID 16755427

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of (4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine (CID 70977570) is (4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for (4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for (4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine is COc1cccc(Cc2nsc(NC[C@@H](C)c3ccc(F)cc3)n2)c1.O=C(Cc1ccc(F)cc1)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is ULQPRECTYXDNGK-DXSUIOHBSA-N. The full InChI is InChI=1S/C19H20FN3OS.C18H16FNO3/c1-13(15-6-8-16(20)9-7-15)12-21-19-22-18(23-25-19)11-14-4-3-5-17(10-14)24-2;19-15-8-6-14(7-9-15)11-17(21)20-16(12-23-18(20)22)10-13-4-2-1-3-5-13/h3-10,13H,11-12H2,1-2H3,(H,21,22,23);1-9,16H,10-12H2/t13-;16-/m10/s1.
What are the key properties of (4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine?
(4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 670.78 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[2-(4-fluorophenyl)acetyl]-1,3-oxazolidin-2-one;N-[(2S)-2-(4-fluorophenyl)propyl]-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 70977570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).