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

C23H20ClN3O3S — CID 158700779

IUPAC4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccc(-c2cc(CCC(=O)c3ccc(Cl)s3)on2)cc1)N(C)Cc1ccco1
InChIInChI=1S/C23H20ClN3O3S/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/h2-7,10-13,25H,8-9,14H2,1H3/b25-23-
InChIKeyIHNCJGGULXCPAF-BZZOAKBMSA-N
MW453.95 g/mol
LogP5.92
Rot. Bonds8

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

4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide (PubChem CID 158700779) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
PubChem CID158700779
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccc(-c2cc(CCC(=O)c3ccc(Cl)s3)on2)cc1)N(C)Cc1ccco1
InChIInChI=1S/C23H20ClN3O3S/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/h2-7,10-13,25H,8-9,14H2,1H3/b25-23-
InChIKeyIHNCJGGULXCPAF-BZZOAKBMSA-N
XLogP5.92
TPSA83.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.92
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide?
The IUPAC name of 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide (CID 158700779) is 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-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]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide?
The canonical SMILES for 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide is [H]/N=C(/c1ccc(-c2cc(CCC(=O)c3ccc(Cl)s3)on2)cc1)N(C)Cc1ccco1.
What is the InChIKey of 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide?
The InChIKey is IHNCJGGULXCPAF-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/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/h2-7,10-13,25H,8-9,14H2,1H3/b25-23-.
What are the key properties of 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide?
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide has a molecular weight of 453.95 g/mol, XLogP of 5.92, 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]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide is sourced from PubChem (CID 158700779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).