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

C23H22ClN3O3S — CID 158520975

IUPAC1-(5-chlorothiophen-2-yl)-3-[3-[4-[(2-ethoxy-4-pyridinyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
SMILESCCOc1cc(Nc2ccc(C3=NOC(CCC(=O)c4ccc(Cl)s4)C3)cc2)ccn1
InChIInChI=1S/C23H22ClN3O3S/c1-2-29-23-13-17(11-12-25-23)26-16-5-3-15(4-6-16)19-14-18(30-27-19)7-8-20(28)21-9-10-22(24)31-21/h3-6,9-13,18H,2,7-8,14H2,1H3,(H,25,26)
InChIKeyHMEZRIZFRYKZHA-UHFFFAOYSA-N
MW455.97 g/mol
LogP6.09
Rot. Bonds9

About 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

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 (PubChem CID 158520975) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-[3-[4-[(2-ethoxy-4-pyridinyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
PubChem CID158520975
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name1-(5-chlorothiophen-2-yl)-3-[3-[4-[(2-ethoxy-4-pyridinyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
SMILESCCOc1cc(Nc2ccc(C3=NOC(CCC(=O)c4ccc(Cl)s4)C3)cc2)ccn1
InChIInChI=1S/C23H22ClN3O3S/c1-2-29-23-13-17(11-12-25-23)26-16-5-3-15(4-6-16)19-14-18(30-27-19)7-8-20(28)21-9-10-22(24)31-21/h3-6,9-13,18H,2,7-8,14H2,1H3,(H,25,26)
InChIKeyHMEZRIZFRYKZHA-UHFFFAOYSA-N
XLogP6.09
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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

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
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide
CID 146952095
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
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
5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 88591525
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
5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 69251890
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
methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 7319745
5-chloro-N-[[3-[4-(3-methyl-2-oxo-1H-pyridin-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 69252896
(5R)-N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089716
5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
CID 86091004

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(Nc2ccc(C3=NOC(CCC(=O)c4ccc(Cl)s4)C3)cc2)ccn1.
What is the InChIKey of 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?
The InChIKey is HMEZRIZFRYKZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-2-29-23-13-17(11-12-25-23)26-16-5-3-15(4-6-16)19-14-18(30-27-19)7-8-20(28)21-9-10-22(24)31-21/h3-6,9-13,18H,2,7-8,14H2,1H3,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 455.97 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158520975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).