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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Related Compounds

ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 55683728
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87033969
6-bromo-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 75395653
2-[4-(4-fluorophenyl)-5-methyl-2-oxo-1,3-thiazol-3-yl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 51115726
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 86831480
2,4-difluoro-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 55601134
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 55636536
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 55852556
1-[(2-fluorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 38273983
4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide
CID 55924073
(4R)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methyl-2-oxopiperidine-4-carboxamide
CID 94144419
N-[4-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 36890466

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).