N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide

C21H24N4O3S — CID 50789137

IUPACN-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)NC(C)C)c2)o1
InChIInChI=1S/C21H24N4O3S/c1-14(2)24-19(26)13-29-21-22-9-10-25(21)17-6-4-5-16(11-17)20(27)23-12-18-8-7-15(3)28-18/h4-11,14H,12-13H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyKATPLKIUNKQFFX-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.32
Rot. Bonds8

About N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide

N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide (PubChem CID 50789137) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide
PubChem CID50789137
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)NC(C)C)c2)o1
InChIInChI=1S/C21H24N4O3S/c1-14(2)24-19(26)13-29-21-22-9-10-25(21)17-6-4-5-16(11-17)20(27)23-12-18-8-7-15(3)28-18/h4-11,14H,12-13H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyKATPLKIUNKQFFX-UHFFFAOYSA-N
XLogP3.32
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 50789150
3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 50789243
N-[(5-methylfuran-2-yl)methyl]-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082336
3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 50789227
3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 46335268
3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide
CID 50789254
3-[[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-N-propan-2-ylpropanamide
CID 55599705
3-fluoro-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731628
N-(furan-2-ylmethyl)-4-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082366
3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 47045716
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 51306584
2-[1-(3-methylphenyl)imidazol-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 40665507

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide (CID 50789137) is N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide is Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)NC(C)C)c2)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide?
The InChIKey is KATPLKIUNKQFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14(2)24-19(26)13-29-21-22-9-10-25(21)17-6-4-5-16(11-17)20(27)23-12-18-8-7-15(3)28-18/h4-11,14H,12-13H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide?
N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide has a molecular weight of 412.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide is sourced from PubChem (CID 50789137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).