N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

C23H25N3O3S — CID 55636481

IUPACN-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)NCc2cccc(Cn3ccnc3)c2)s1
InChIInChI=1S/C23H25N3O3S/c1-17-5-9-22(30-17)21(28)8-6-20(27)7-10-23(29)25-14-18-3-2-4-19(13-18)15-26-12-11-24-16-26/h2-5,9,11-13,16H,6-8,10,14-15H2,1H3,(H,25,29)
InChIKeyPLOQCJKIPNWPFL-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.93
Rot. Bonds11

About N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide (PubChem CID 55636481) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide.

Molecular Properties

Compound NameN-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
PubChem CID55636481
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)NCc2cccc(Cn3ccnc3)c2)s1
InChIInChI=1S/C23H25N3O3S/c1-17-5-9-22(30-17)21(28)8-6-20(27)7-10-23(29)25-14-18-3-2-4-19(13-18)15-26-12-11-24-16-26/h2-5,9,11-13,16H,6-8,10,14-15H2,1H3,(H,25,29)
InChIKeyPLOQCJKIPNWPFL-UHFFFAOYSA-N
XLogP3.93
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The IUPAC name of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide (CID 55636481) is N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide.
What is the SMILES notation for N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The canonical SMILES for N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide is Cc1ccc(C(=O)CCC(=O)CCC(=O)NCc2cccc(Cn3ccnc3)c2)s1.
What is the InChIKey of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The InChIKey is PLOQCJKIPNWPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-17-5-9-22(30-17)21(28)8-6-20(27)7-10-23(29)25-14-18-3-2-4-19(13-18)15-26-12-11-24-16-26/h2-5,9,11-13,16H,6-8,10,14-15H2,1H3,(H,25,29).
What are the key properties of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide has a molecular weight of 423.54 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide is sourced from PubChem (CID 55636481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).