1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone

C24H20N4O3 — CID 59327035

IUPAC1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C24H20N4O3/c1-15(29)28-13-17(14-28)19-5-4-12-25-24(19)31-18-10-8-16(9-11-18)22(30)23-26-20-6-2-3-7-21(20)27-23/h2-12,17H,13-14H2,1H3,(H,26,27)
InChIKeyRRYKCGNPFYSTNW-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.93
Rot. Bonds5

About 1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone

1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone (PubChem CID 59327035) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone
PubChem CID59327035
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C24H20N4O3/c1-15(29)28-13-17(14-28)19-5-4-12-25-24(19)31-18-10-8-16(9-11-18)22(30)23-26-20-6-2-3-7-21(20)27-23/h2-12,17H,13-14H2,1H3,(H,26,27)
InChIKeyRRYKCGNPFYSTNW-UHFFFAOYSA-N
XLogP3.93
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone (CID 59327035) is 1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone is CC(=O)N1CC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.
What is the InChIKey of 1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone?
The InChIKey is RRYKCGNPFYSTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-15(29)28-13-17(14-28)19-5-4-12-25-24(19)31-18-10-8-16(9-11-18)22(30)23-26-20-6-2-3-7-21(20)27-23/h2-12,17H,13-14H2,1H3,(H,26,27).
What are the key properties of 1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone?
1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone has a molecular weight of 412.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 59327035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).