3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one

C23H24ClN5O — CID 92627755

IUPAC3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCC[C@@H](Cc2nc3ccc(Cl)cc3[nH]2)C1
InChIInChI=1S/C23H24ClN5O/c24-16-7-8-19-20(13-16)28-22(27-19)12-15-4-3-11-29(14-15)23(30)10-9-21-25-17-5-1-2-6-18(17)26-21/h1-2,5-8,13,15H,3-4,9-12,14H2,(H,25,26)(H,27,28)/t15-/m0/s1
InChIKeyPMAYXVRQFRCSTK-HNNXBMFYSA-N
MW421.93 g/mol
LogP4.51
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 92627755) has the molecular formula C23H24ClN5O and a molecular weight of 421.93 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
PubChem CID92627755
Molecular FormulaC23H24ClN5O
Molecular Weight421.93 g/mol
Exact Mass421.17
IUPAC Name3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCC[C@@H](Cc2nc3ccc(Cl)cc3[nH]2)C1
InChIInChI=1S/C23H24ClN5O/c24-16-7-8-19-20(13-16)28-22(27-19)12-15-4-3-11-29(14-15)23(30)10-9-21-25-17-5-1-2-6-18(17)26-21/h1-2,5-8,13,15H,3-4,9-12,14H2,(H,25,26)(H,27,28)/t15-/m0/s1
InChIKeyPMAYXVRQFRCSTK-HNNXBMFYSA-N
XLogP4.51
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 96581228
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 97123728
3-(1H-benzimidazol-2-yl)-1-[3-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]propan-1-one
CID 91918654
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 72847798
1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone
CID 97126619
1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidine-3-sulfonamide
CID 154738785
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
CID 70775945
ethyl (3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 40512693
4-[(3S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136722535
5-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 70787291
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 70741520

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one (CID 92627755) is 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2[nH]1)N1CCC[C@@H](Cc2nc3ccc(Cl)cc3[nH]2)C1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is PMAYXVRQFRCSTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24ClN5O/c24-16-7-8-19-20(13-16)28-22(27-19)12-15-4-3-11-29(14-15)23(30)10-9-21-25-17-5-1-2-6-18(17)26-21/h1-2,5-8,13,15H,3-4,9-12,14H2,(H,25,26)(H,27,28)/t15-/m0/s1.
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 421.93 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 92627755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).