5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide

C22H26N6O2 — CID 71288703

IUPAC5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide
SMILESCc1nc(C(=O)N2CCC2)c(C(=O)NCCc2nc(-c3ccccc3)cn2C)n1C
InChIInChI=1S/C22H26N6O2/c1-15-24-19(22(30)28-12-7-13-28)20(27(15)3)21(29)23-11-10-18-25-17(14-26(18)2)16-8-5-4-6-9-16/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,23,29)
InChIKeyKIUIEYBUNWSFHK-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.95
Rot. Bonds6

About 5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide

5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide (PubChem CID 71288703) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide
PubChem CID71288703
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide
SMILESCc1nc(C(=O)N2CCC2)c(C(=O)NCCc2nc(-c3ccccc3)cn2C)n1C
InChIInChI=1S/C22H26N6O2/c1-15-24-19(22(30)28-12-7-13-28)20(27(15)3)21(29)23-11-10-18-25-17(14-26(18)2)16-8-5-4-6-9-16/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,23,29)
InChIKeyKIUIEYBUNWSFHK-UHFFFAOYSA-N
XLogP1.95
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide?
The IUPAC name of 5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide (CID 71288703) is 5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide.
What is the SMILES notation for 5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide?
The canonical SMILES for 5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide is Cc1nc(C(=O)N2CCC2)c(C(=O)NCCc2nc(-c3ccccc3)cn2C)n1C.
What is the InChIKey of 5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide?
The InChIKey is KIUIEYBUNWSFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-15-24-19(22(30)28-12-7-13-28)20(27(15)3)21(29)23-11-10-18-25-17(14-26(18)2)16-8-5-4-6-9-16/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,23,29).
What are the key properties of 5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide?
5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidine-1-carbonyl)-2,3-dimethyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazole-4-carboxamide is sourced from PubChem (CID 71288703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).