4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one

C21H20ClFN2O4S — CID 157213972

IUPAC4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one
SMILESO=C(CCC1CC(c2ccc(N3CCOCCC3=O)cc2F)=NO1)c1ccc(Cl)s1
InChIInChI=1S/C21H20ClFN2O4S/c22-20-6-5-19(30-20)18(26)4-2-14-12-17(24-29-14)15-3-1-13(11-16(15)23)25-8-10-28-9-7-21(25)27/h1,3,5-6,11,14H,2,4,7-10,12H2
InChIKeyASEYZIQOLXGCSX-UHFFFAOYSA-N
MW450.92 g/mol
LogP4.45
Rot. Bonds6

About 4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one

4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one (PubChem CID 157213972) has the molecular formula C21H20ClFN2O4S and a molecular weight of 450.92 g/mol. Its IUPAC name is 4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one
PubChem CID157213972
Molecular FormulaC21H20ClFN2O4S
Molecular Weight450.92 g/mol
Exact Mass450.08
IUPAC Name4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one
SMILESO=C(CCC1CC(c2ccc(N3CCOCCC3=O)cc2F)=NO1)c1ccc(Cl)s1
InChIInChI=1S/C21H20ClFN2O4S/c22-20-6-5-19(30-20)18(26)4-2-14-12-17(24-29-14)15-3-1-13(11-16(15)23)25-8-10-28-9-7-21(25)27/h1,3,5-6,11,14H,2,4,7-10,12H2
InChIKeyASEYZIQOLXGCSX-UHFFFAOYSA-N
XLogP4.45
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
CID 147449404
1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
CID 160650851
3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one
CID 146918950
5-chloro-N-[[3-[2-morpholin-4-yl-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 11713077
5-chloro-N-[(2S)-2-(cyclopropylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91088097
1-(5-chlorothiophen-2-yl)-3-[3-[4-[(2-ethoxy-4-pyridinyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
CID 158520975
5-chloro-N-[4-[2-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 59698858
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide
CID 146952095
5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 140517756
5-chloro-N-[[3-(3-chloro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070740
5-chloro-N-[(2R)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 140517740
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
CID 159005397

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one (CID 157213972) is 4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one is O=C(CCC1CC(c2ccc(N3CCOCCC3=O)cc2F)=NO1)c1ccc(Cl)s1.
What is the InChIKey of 4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one?
The InChIKey is ASEYZIQOLXGCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4S/c22-20-6-5-19(30-20)18(26)4-2-14-12-17(24-29-14)15-3-1-13(11-16(15)23)25-8-10-28-9-7-21(25)27/h1,3,5-6,11,14H,2,4,7-10,12H2.
What are the key properties of 4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one?
4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one has a molecular weight of 450.92 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 157213972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).