N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide

C21H23N3O3S — CID 3235695

IUPACN-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide
SMILESCc1sc(NC(=O)c2ccco2)c(C(c2ccncc2)N2CCOCC2)c1C
InChIInChI=1S/C21H23N3O3S/c1-14-15(2)28-21(23-20(25)17-4-3-11-27-17)18(14)19(16-5-7-22-8-6-16)24-9-12-26-13-10-24/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,23,25)
InChIKeyYAOMJGCWLVWMNH-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.03
Rot. Bonds5

About N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide

N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide (PubChem CID 3235695) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide
PubChem CID3235695
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide
SMILESCc1sc(NC(=O)c2ccco2)c(C(c2ccncc2)N2CCOCC2)c1C
InChIInChI=1S/C21H23N3O3S/c1-14-15(2)28-21(23-20(25)17-4-3-11-27-17)18(14)19(16-5-7-22-8-6-16)24-9-12-26-13-10-24/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,23,25)
InChIKeyYAOMJGCWLVWMNH-UHFFFAOYSA-N
XLogP4.03
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide (CID 3235695) is N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide is Cc1sc(NC(=O)c2ccco2)c(C(c2ccncc2)N2CCOCC2)c1C.
What is the InChIKey of N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide?
The InChIKey is YAOMJGCWLVWMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-15(2)28-21(23-20(25)17-4-3-11-27-17)18(14)19(16-5-7-22-8-6-16)24-9-12-26-13-10-24/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,23,25).
What are the key properties of N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide?
N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 3235695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).