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

C26H24N4O3 — CID 59326818

IUPAC1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C26H24N4O3/c1-17(31)30-15-5-6-19(16-30)21-7-4-14-27-26(21)33-20-12-10-18(11-13-20)24(32)25-28-22-8-2-3-9-23(22)29-25/h2-4,7-14,19H,5-6,15-16H2,1H3,(H,28,29)/t19-/m1/s1
InChIKeyWWFTWZCLJUHLBP-LJQANCHMSA-N
MW440.50 g/mol
LogP4.71
Rot. Bonds5

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

1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 59326818) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
PubChem CID59326818
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C26H24N4O3/c1-17(31)30-15-5-6-19(16-30)21-7-4-14-27-26(21)33-20-12-10-18(11-13-20)24(32)25-28-22-8-2-3-9-23(22)29-25/h2-4,7-14,19H,5-6,15-16H2,1H3,(H,28,29)/t19-/m1/s1
InChIKeyWWFTWZCLJUHLBP-LJQANCHMSA-N
XLogP4.71
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone (CID 59326818) is 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.
What is the InChIKey of 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is WWFTWZCLJUHLBP-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-17(31)30-15-5-6-19(16-30)21-7-4-14-27-26(21)33-20-12-10-18(11-13-20)24(32)25-28-22-8-2-3-9-23(22)29-25/h2-4,7-14,19H,5-6,15-16H2,1H3,(H,28,29)/t19-/m1/s1.
What are the key properties of 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 440.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59326818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).