1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one

C25H23ClN2O2S — CID 158474317

IUPAC1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one
SMILESCN(C)Cc1ccc(-c2cccc(-c3cc(CCC(=O)c4ccc(Cl)s4)on3)c2)cc1
InChIInChI=1S/C25H23ClN2O2S/c1-28(2)16-17-6-8-18(9-7-17)19-4-3-5-20(14-19)22-15-21(30-27-22)10-11-23(29)24-12-13-25(26)31-24/h3-9,12-15H,10-11,16H2,1-2H3
InChIKeyHGSZFZBDXYVGNG-UHFFFAOYSA-N
MW450.99 g/mol
LogP6.60
Rot. Bonds8

About 1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one

1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one (PubChem CID 158474317) has the molecular formula C25H23ClN2O2S and a molecular weight of 450.99 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one
PubChem CID158474317
Molecular FormulaC25H23ClN2O2S
Molecular Weight450.99 g/mol
Exact Mass450.12
IUPAC Name1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one
SMILESCN(C)Cc1ccc(-c2cccc(-c3cc(CCC(=O)c4ccc(Cl)s4)on3)c2)cc1
InChIInChI=1S/C25H23ClN2O2S/c1-28(2)16-17-6-8-18(9-7-17)19-4-3-5-20(14-19)22-15-21(30-27-22)10-11-23(29)24-12-13-25(26)31-24/h3-9,12-15H,10-11,16H2,1-2H3
InChIKeyHGSZFZBDXYVGNG-UHFFFAOYSA-N
XLogP6.60
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.99
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one
CID 157073972
N-[[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]methyl]-5-ethylthiophene-2-carboxamide
CID 143160673
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide
CID 159592867
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
CID 158700779
N-[[3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11696940
5-chloro-N-[[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91515602
5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 11524724
N,N-dimethyl-1-(3-phenyl-1,2-oxazol-5-yl)methanamine
CID 15761396
[3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate
CID 90384001
4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
CID 71075486
1-(5-chlorothiophen-2-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 62051633
4-(5-chlorothiophen-2-yl)-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55347528

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one (CID 158474317) is 1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one is CN(C)Cc1ccc(-c2cccc(-c3cc(CCC(=O)c4ccc(Cl)s4)on3)c2)cc1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one?
The InChIKey is HGSZFZBDXYVGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2S/c1-28(2)16-17-6-8-18(9-7-17)19-4-3-5-20(14-19)22-15-21(30-27-22)10-11-23(29)24-12-13-25(26)31-24/h3-9,12-15H,10-11,16H2,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one?
1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one has a molecular weight of 450.99 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one is sourced from PubChem (CID 158474317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).