4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide

C21H24ClN3O3S — CID 146952095

IUPAC4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccc(C2=NOC(CCC(=O)c3ccc(Cl)s3)C2)cc1)N(C)CCOC
InChIInChI=1S/C21H24ClN3O3S/c1-25(11-12-27-2)21(23)15-5-3-14(4-6-15)17-13-16(28-24-17)7-8-18(26)19-9-10-20(22)29-19/h3-6,9-10,16,23H,7-8,11-13H2,1-2H3/b23-21-
InChIKeyAIXRLRONTOLWKJ-LNVKXUELSA-N
MW433.96 g/mol
LogP4.46
Rot. Bonds9

About 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide

4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide (PubChem CID 146952095) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide
PubChem CID146952095
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccc(C2=NOC(CCC(=O)c3ccc(Cl)s3)C2)cc1)N(C)CCOC
InChIInChI=1S/C21H24ClN3O3S/c1-25(11-12-27-2)21(23)15-5-3-14(4-6-15)17-13-16(28-24-17)7-8-18(26)19-9-10-20(22)29-19/h3-6,9-10,16,23H,7-8,11-13H2,1-2H3/b23-21-
InChIKeyAIXRLRONTOLWKJ-LNVKXUELSA-N
XLogP4.46
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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
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
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
3-[4-[N-(2-methoxyethyl)-N-methylcarbamimidoyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 68865361
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide
CID 159592867
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-[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-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
CID 147449404
methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 7319745
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
CID 158700779
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide?
The IUPAC name of 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide (CID 146952095) is 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide?
The canonical SMILES for 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide is [H]/N=C(/c1ccc(C2=NOC(CCC(=O)c3ccc(Cl)s3)C2)cc1)N(C)CCOC.
What is the InChIKey of 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide?
The InChIKey is AIXRLRONTOLWKJ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-25(11-12-27-2)21(23)15-5-3-14(4-6-15)17-13-16(28-24-17)7-8-18(26)19-9-10-20(22)29-19/h3-6,9-10,16,23H,7-8,11-13H2,1-2H3/b23-21-.
What are the key properties of 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide?
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide has a molecular weight of 433.96 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide is sourced from PubChem (CID 146952095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).