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

C23H22ClN3O3S — CID 159005397

IUPAC4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccc(C2=NOC(CCC(=O)c3ccc(Cl)s3)C2)cc1)N(C)Cc1ccco1
InChIInChI=1S/C23H22ClN3O3S/c1-27(14-18-3-2-12-29-18)23(25)16-6-4-15(5-7-16)19-13-17(30-26-19)8-9-20(28)21-10-11-22(24)31-21/h2-7,10-12,17,25H,8-9,13-14H2,1H3/b25-23-
InChIKeyJRVXLFABKOJHDD-BZZOAKBMSA-N
MW455.97 g/mol
LogP5.61
Rot. Bonds8

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

4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide (PubChem CID 159005397) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
PubChem CID159005397
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccc(C2=NOC(CCC(=O)c3ccc(Cl)s3)C2)cc1)N(C)Cc1ccco1
InChIInChI=1S/C23H22ClN3O3S/c1-27(14-18-3-2-12-29-18)23(25)16-6-4-15(5-7-16)19-13-17(30-26-19)8-9-20(28)21-10-11-22(24)31-21/h2-7,10-12,17,25H,8-9,13-14H2,1H3/b25-23-
InChIKeyJRVXLFABKOJHDD-BZZOAKBMSA-N
XLogP5.61
TPSA78.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.61
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-(2-methoxyethyl)-N-methylbenzenecarboximidamide
CID 146952095
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
CID 158700779
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
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide
CID 159592867
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
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
5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 88591525
methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 7319745
4-(5-chlorothiophen-2-yl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-oxobutanamide
CID 51162757
1-(4-chlorophenyl)-3-[furan-2-ylmethyl(methyl)amino]propan-1-one
CID 62619027

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-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide?
The IUPAC name of 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) is 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide?
The canonical SMILES for 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide is [H]/N=C(/c1ccc(C2=NOC(CCC(=O)c3ccc(Cl)s3)C2)cc1)N(C)Cc1ccco1.
What is the InChIKey of 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide?
The InChIKey is JRVXLFABKOJHDD-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-27(14-18-3-2-12-29-18)23(25)16-6-4-15(5-7-16)19-13-17(30-26-19)8-9-20(28)21-10-11-22(24)31-21/h2-7,10-12,17,25H,8-9,13-14H2,1H3/b25-23-.
What are the key properties of 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide?
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide has a molecular weight of 455.97 g/mol, XLogP of 5.61, 8 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-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide is sourced from PubChem (CID 159005397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).