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

C21H20ClN3O2S — CID 162193838

IUPAC1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one
SMILES[H]/N=C(/c1ccc(-c2nc(CCC(=O)c3ccc(Cl)s3)co2)cc1)N1CCCC1
InChIInChI=1S/C21H20ClN3O2S/c22-19-10-9-18(28-19)17(26)8-7-16-13-27-21(24-16)15-5-3-14(4-6-15)20(23)25-11-1-2-12-25/h3-6,9-10,13,23H,1-2,7-8,11-12H2/b23-20-
InChIKeyZQRGQBOVNZANDE-ATJXCDBQSA-N
MW413.93 g/mol
LogP5.29
Rot. Bonds6

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

1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one (PubChem CID 162193838) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one
PubChem CID162193838
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one
SMILES[H]/N=C(/c1ccc(-c2nc(CCC(=O)c3ccc(Cl)s3)co2)cc1)N1CCCC1
InChIInChI=1S/C21H20ClN3O2S/c22-19-10-9-18(28-19)17(26)8-7-16-13-27-21(24-16)15-5-3-14(4-6-15)20(23)25-11-1-2-12-25/h3-6,9-10,13,23H,1-2,7-8,11-12H2/b23-20-
InChIKeyZQRGQBOVNZANDE-ATJXCDBQSA-N
XLogP5.29
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 159823414
N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11668481
5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91566981
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
N-[(7R,7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91389203
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-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide
CID 143160679
1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane
CID 144689529
2-[2-(5-chlorothiophen-2-yl)-1,3-oxazol-4-yl]ethanol
CID 115083549
N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyrrolidine-1-carboximidamide
CID 110934843
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 38639677
methyl 4-[4-(5-chlorothiophen-2-yl)-1,3-oxazol-2-yl]benzoate
CID 18613894

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one (CID 162193838) is 1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one is [H]/N=C(/c1ccc(-c2nc(CCC(=O)c3ccc(Cl)s3)co2)cc1)N1CCCC1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one?
The InChIKey is ZQRGQBOVNZANDE-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c22-19-10-9-18(28-19)17(26)8-7-16-13-27-21(24-16)15-5-3-14(4-6-15)20(23)25-11-1-2-12-25/h3-6,9-10,13,23H,1-2,7-8,11-12H2/b23-20-.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one?
1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one has a molecular weight of 413.93 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one is sourced from PubChem (CID 162193838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).