[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone

C17H21N3O3 — CID 94166723

IUPAC[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone
SMILESO=C([C@H]1COCCO1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C17H21N3O3/c21-17(15-11-22-8-9-23-15)20-7-3-4-12(10-20)16-18-13-5-1-2-6-14(13)19-16/h1-2,5-6,12,15H,3-4,7-11H2,(H,18,19)/t12-,15+/m0/s1
InChIKeyVKGNOUBXKCCWDU-SWLSCSKDSA-N
MW315.37 g/mol
LogP1.68
Rot. Bonds2

About [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone

[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone (PubChem CID 94166723) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone
PubChem CID94166723
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone
SMILESO=C([C@H]1COCCO1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C17H21N3O3/c21-17(15-11-22-8-9-23-15)20-7-3-4-12(10-20)16-18-13-5-1-2-6-14(13)19-16/h1-2,5-6,12,15H,3-4,7-11H2,(H,18,19)/t12-,15+/m0/s1
InChIKeyVKGNOUBXKCCWDU-SWLSCSKDSA-N
XLogP1.68
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(2S)-1,4-dioxan-2-yl]methanone
CID 38314468
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587171
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 46509091
(3S)-3-(1H-benzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide
CID 94585398
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone
CID 70728098
[(2R)-1,4-dioxan-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768695
(2S)-2-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 66785121
(4R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-1-cyclopropylpyrrolidin-2-one
CID 51590631

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone?
The IUPAC name of [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone (CID 94166723) is [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone.
What is the SMILES notation for [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone?
The canonical SMILES for [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone is O=C([C@H]1COCCO1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1.
What is the InChIKey of [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone?
The InChIKey is VKGNOUBXKCCWDU-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-17(15-11-22-8-9-23-15)20-7-3-4-12(10-20)16-18-13-5-1-2-6-14(13)19-16/h1-2,5-6,12,15H,3-4,7-11H2,(H,18,19)/t12-,15+/m0/s1.
What are the key properties of [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone?
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone has a molecular weight of 315.37 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone is sourced from PubChem (CID 94166723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).