N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

C21H23N5O4S — CID 24638833

IUPACN-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCN(CC(=O)NCc1ccco1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1
InChIInChI=1S/C21H23N5O4S/c1-25-10-9-22-21(25)31-14-19(28)24-16-7-5-15(6-8-16)20(29)26(2)13-18(27)23-12-17-4-3-11-30-17/h3-11H,12-14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyAJDCUYIXGDPLDF-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.13
Rot. Bonds9

About N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (PubChem CID 24638833) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
PubChem CID24638833
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCN(CC(=O)NCc1ccco1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1
InChIInChI=1S/C21H23N5O4S/c1-25-10-9-22-21(25)31-14-19(28)24-16-7-5-15(6-8-16)20(29)26(2)13-18(27)23-12-17-4-3-11-30-17/h3-11H,12-14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyAJDCUYIXGDPLDF-UHFFFAOYSA-N
XLogP2.13
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-N-methyl-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 17397764
N-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18226924
N-(4-acetylphenyl)-2-[1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide
CID 7151131
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 53082382
N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25358395
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3370830
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
CID 23987303
4-(4-fluorophenoxy)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylbenzamide
CID 17487756
N-(furan-2-ylmethyl)-2-[methyl-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]acetamide
CID 9373420
2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 9379488

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (CID 24638833) is N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is CN(CC(=O)NCc1ccco1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1.
What is the InChIKey of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is AJDCUYIXGDPLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-25-10-9-22-21(25)31-14-19(28)24-16-7-5-15(6-8-16)20(29)26(2)13-18(27)23-12-17-4-3-11-30-17/h3-11H,12-14H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 441.51 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 24638833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).