5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide

C23H22N2O5S — CID 1200839

IUPAC5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(CSc3nc4ccccc4o3)o2)cc1OC
InChIInChI=1S/C23H22N2O5S/c1-27-19-9-7-15(13-21(19)28-2)11-12-24-22(26)20-10-8-16(29-20)14-31-23-25-17-5-3-4-6-18(17)30-23/h3-10,13H,11-12,14H2,1-2H3,(H,24,26)
InChIKeyLISMNFCJYSBNIZ-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.70
Rot. Bonds9

About 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide

5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide (PubChem CID 1200839) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
PubChem CID1200839
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(CSc3nc4ccccc4o3)o2)cc1OC
InChIInChI=1S/C23H22N2O5S/c1-27-19-9-7-15(13-21(19)28-2)11-12-24-22(26)20-10-8-16(29-20)14-31-23-25-17-5-3-4-6-18(17)30-23/h3-10,13H,11-12,14H2,1-2H3,(H,24,26)
InChIKeyLISMNFCJYSBNIZ-UHFFFAOYSA-N
XLogP4.70
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 3252059
5-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 9083262
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 51233925
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylfuro[3,2-b]pyridine-2-carboxamide
CID 16906942
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414041
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 1200793
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
CID 21047070
N-(2-methoxyethyl)-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 42771845
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 110711801
5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-(3-methylbutyl)furan-2-carboxamide
CID 3386621
N-(1,3-benzoxazol-2-ylmethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 110741805
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9458091

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide (CID 1200839) is 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide is COc1ccc(CCNC(=O)c2ccc(CSc3nc4ccccc4o3)o2)cc1OC.
What is the InChIKey of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?
The InChIKey is LISMNFCJYSBNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-27-19-9-7-15(13-21(19)28-2)11-12-24-22(26)20-10-8-16(29-20)14-31-23-25-17-5-3-4-6-18(17)30-23/h3-10,13H,11-12,14H2,1-2H3,(H,24,26).
What are the key properties of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?
5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 1200839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).