(2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one

C20H23N5O — CID 97248115

IUPAC(2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1)c1cccnc1
InChIInChI=1S/C20H23N5O/c1-15(16-5-4-8-21-13-16)20(26)25-11-9-24(10-12-25)14-19-22-17-6-2-3-7-18(17)23-19/h2-8,13,15H,9-12,14H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyHXQYMCQVJOTTLQ-HNNXBMFYSA-N
MW349.44 g/mol
LogP2.41
Rot. Bonds4

About (2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one

(2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one (PubChem CID 97248115) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is (2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one
PubChem CID97248115
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name(2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1)c1cccnc1
InChIInChI=1S/C20H23N5O/c1-15(16-5-4-8-21-13-16)20(26)25-11-9-24(10-12-25)14-19-22-17-6-2-3-7-18(17)23-19/h2-8,13,15H,9-12,14H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyHXQYMCQVJOTTLQ-HNNXBMFYSA-N
XLogP2.41
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one?
The IUPAC name of (2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one (CID 97248115) is (2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one?
The canonical SMILES for (2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one is C[C@H](C(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1)c1cccnc1.
What is the InChIKey of (2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one?
The InChIKey is HXQYMCQVJOTTLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-15(16-5-4-8-21-13-16)20(26)25-11-9-24(10-12-25)14-19-22-17-6-2-3-7-18(17)23-19/h2-8,13,15H,9-12,14H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one?
(2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one has a molecular weight of 349.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 97248115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).