2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole

C18H21N5 — CID 97453733

IUPAC2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole
SMILESCc1ccc(N2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)nn1
InChIInChI=1S/C18H21N5/c1-13-8-9-18(22-21-13)23-10-4-5-14(12-23)11-17-19-15-6-2-3-7-16(15)20-17/h2-3,6-9,14H,4-5,10-12H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyAIXAAQRPGPTMSH-AWEZNQCLSA-N
MW307.40 g/mol
LogP3.12
Rot. Bonds3

About 2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole

2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole (PubChem CID 97453733) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole
PubChem CID97453733
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole
SMILESCc1ccc(N2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)nn1
InChIInChI=1S/C18H21N5/c1-13-8-9-18(22-21-13)23-10-4-5-14(12-23)11-17-19-15-6-2-3-7-16(15)20-17/h2-3,6-9,14H,4-5,10-12H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyAIXAAQRPGPTMSH-AWEZNQCLSA-N
XLogP3.12
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 72917014
6-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
CID 72851412
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanol
CID 61313722
1-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-methylpyrimidin-5-yl]ethanone
CID 72870241
5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
CID 146041840
4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine
CID 95880816
2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-1H-benzimidazole
CID 125423881
2-[[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]methyl]-1H-benzimidazole
CID 46980652
5-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 92628816
2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole
CID 93242524
2-[[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 95725288

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole (CID 97453733) is 2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole is Cc1ccc(N2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)nn1.
What is the InChIKey of 2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole?
The InChIKey is AIXAAQRPGPTMSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N5/c1-13-8-9-18(22-21-13)23-10-4-5-14(12-23)11-17-19-15-6-2-3-7-16(15)20-17/h2-3,6-9,14H,4-5,10-12H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of 2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole?
2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole has a molecular weight of 307.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 97453733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).