N-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide

C20H23N3O4S — CID 55618183

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc(CSc3nccn3C)o2)cc1OC
InChIInChI=1S/C20H23N3O4S/c1-13(14-5-7-16(25-3)18(11-14)26-4)22-19(24)17-8-6-15(27-17)12-28-20-21-9-10-23(20)2/h5-11,13H,12H2,1-4H3,(H,22,24)
InChIKeyATHQHLWTTSGSML-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.81
Rot. Bonds8

About N-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide (PubChem CID 55618183) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
PubChem CID55618183
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc(CSc3nccn3C)o2)cc1OC
InChIInChI=1S/C20H23N3O4S/c1-13(14-5-7-16(25-3)18(11-14)26-4)22-19(24)17-8-6-15(27-17)12-28-20-21-9-10-23(20)2/h5-11,13H,12H2,1-4H3,(H,22,24)
InChIKeyATHQHLWTTSGSML-UHFFFAOYSA-N
XLogP3.81
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide (CID 55618183) is N-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide is COc1ccc(C(C)NC(=O)c2ccc(CSc3nccn3C)o2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
The InChIKey is ATHQHLWTTSGSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-13(14-5-7-16(25-3)18(11-14)26-4)22-19(24)17-8-6-15(27-17)12-28-20-21-9-10-23(20)2/h5-11,13H,12H2,1-4H3,(H,22,24).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 55618183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).