N-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide

C24H28N4O5S — CID 42825681

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
SMILESCCCN(C)c1cc(COC)nc(SCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)o2)n1
InChIInChI=1S/C24H28N4O5S/c1-4-9-28(2)22-11-17(13-30-3)26-24(27-22)34-14-18-6-8-20(33-18)23(29)25-12-16-5-7-19-21(10-16)32-15-31-19/h5-8,10-11H,4,9,12-15H2,1-3H3,(H,25,29)
InChIKeyYFOMCEACNDRTNU-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.01
Rot. Bonds11

About N-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide (PubChem CID 42825681) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
PubChem CID42825681
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
SMILESCCCN(C)c1cc(COC)nc(SCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)o2)n1
InChIInChI=1S/C24H28N4O5S/c1-4-9-28(2)22-11-17(13-30-3)26-24(27-22)34-14-18-6-8-20(33-18)23(29)25-12-16-5-7-19-21(10-16)32-15-31-19/h5-8,10-11H,4,9,12-15H2,1-3H3,(H,25,29)
InChIKeyYFOMCEACNDRTNU-UHFFFAOYSA-N
XLogP4.01
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 42825615
N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 46146667
5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 42825641
N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 35326826
N-(furan-2-ylmethyl)-5-[[4-(methoxymethyl)-6-morpholin-4-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42825627
5-amino-N-(1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
CID 82344120
5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 42825146
N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-methoxyphenyl)sulfonylmethyl]furan-2-carboxamide
CID 5307755
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide
CID 42754047
5-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)furan-2-carboxamide
CID 19465699
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42830887
5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 42824958

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide (CID 42825681) is N-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide is CCCN(C)c1cc(COC)nc(SCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)o2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?
The InChIKey is YFOMCEACNDRTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-4-9-28(2)22-11-17(13-30-3)26-24(27-22)34-14-18-6-8-20(33-18)23(29)25-12-16-5-7-19-21(10-16)32-15-31-19/h5-8,10-11H,4,9,12-15H2,1-3H3,(H,25,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 42825681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).