5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide

C28H30N2O2S — CID 21045897

IUPAC5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide
SMILESCc1c(C)c(C)c(Cc2ccc(C(=O)N(Cc3cccnc3)Cc3ccsc3)o2)c(C)c1C
InChIInChI=1S/C28H30N2O2S/c1-18-19(2)21(4)26(22(5)20(18)3)13-25-8-9-27(32-25)28(31)30(16-24-10-12-33-17-24)15-23-7-6-11-29-14-23/h6-12,14,17H,13,15-16H2,1-5H3
InChIKeyFMGYNNOOSNUHEW-UHFFFAOYSA-N
MW458.63 g/mol
LogP6.71
Rot. Bonds7

About 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide

5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide (PubChem CID 21045897) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide
PubChem CID21045897
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC Name5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide
SMILESCc1c(C)c(C)c(Cc2ccc(C(=O)N(Cc3cccnc3)Cc3ccsc3)o2)c(C)c1C
InChIInChI=1S/C28H30N2O2S/c1-18-19(2)21(4)26(22(5)20(18)3)13-25-8-9-27(32-25)28(31)30(16-24-10-12-33-17-24)15-23-7-6-11-29-14-23/h6-12,14,17H,13,15-16H2,1-5H3
InChIKeyFMGYNNOOSNUHEW-UHFFFAOYSA-N
XLogP6.71
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide
CID 167098838
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(thiophen-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2917799
Furan-2-carboxylic acid {[(cyclohexylcarbamoyl-pyridin-3-yl-methyl)-thiophen-2-ylmethyl-carbamoyl]-methyl}-amide
CID 3211853
5-{[(3-methylbenzyl)sulfonyl]methyl}-N-(pyridin-3-ylmethyl)-2-furamide
CID 3238668
4-(3-acetylphenyl)-N-(thiophen-2-ylmethyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide
CID 49790948
ALP-POS-b0bc6a46-7
CID 156906937
N-(furan-2-ylmethyl)-2-(4-methylphenyl)-2-[pyridin-3-yl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3216729
3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide
CID 2572379
3-[5-[Oxo-(3-pyridinylamino)methyl]-2-furanyl]-2-thiophenecarboxylic acid methyl ester
CID 2766439
5-{[(2-methylbenzyl)sulfonyl]methyl}-N-(pyridin-3-ylmethyl)-2-furamide
CID 3236580
3,6,7-trimethyl-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide
CID 24794236
4-(4-carbamoylphenyl)-2-methyl-N-(thiophen-2-ylmethyl)-3H-furo[2,3-b]pyridine-2-carboxamide
CID 46942837

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide?
The IUPAC name of 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide (CID 21045897) is 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide?
The canonical SMILES for 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide is Cc1c(C)c(C)c(Cc2ccc(C(=O)N(Cc3cccnc3)Cc3ccsc3)o2)c(C)c1C.
What is the InChIKey of 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide?
The InChIKey is FMGYNNOOSNUHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-18-19(2)21(4)26(22(5)20(18)3)13-25-8-9-27(32-25)28(31)30(16-24-10-12-33-17-24)15-23-7-6-11-29-14-23/h6-12,14,17H,13,15-16H2,1-5H3.
What are the key properties of 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide?
5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide has a molecular weight of 458.63 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 21045897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).