2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone

C17H28N4O — CID 124962539

IUPAC2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1cnc([C@H]2CCCN(C(=O)CN3CCCCCC3)C2)[nH]1
InChIInChI=1S/C17H28N4O/c1-14-11-18-17(19-14)15-7-6-10-21(12-15)16(22)13-20-8-4-2-3-5-9-20/h11,15H,2-10,12-13H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyHJQBSXZYDKVZQS-HNNXBMFYSA-N
MW304.44 g/mol
LogP2.30
Rot. Bonds3

About 2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone

2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 124962539) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
PubChem CID124962539
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1cnc([C@H]2CCCN(C(=O)CN3CCCCCC3)C2)[nH]1
InChIInChI=1S/C17H28N4O/c1-14-11-18-17(19-14)15-7-6-10-21(12-15)16(22)13-20-8-4-2-3-5-9-20/h11,15H,2-10,12-13H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyHJQBSXZYDKVZQS-HNNXBMFYSA-N
XLogP2.30
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 124960108
1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 124997724
1-[2-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 110104109
1-[4-[3-(5-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110104108
2-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 124999280
2-(2-fluorophenyl)-1-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 110103994
1-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124996250
3-(4-chlorophenyl)-1-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 110104195
(3,5-difluorophenyl)-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 125011983
(2-chlorophenyl)-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 124949617
1-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 110104199
2-(3-fluorophenyl)-1-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 110103996

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone (CID 124962539) is 2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone is Cc1cnc([C@H]2CCCN(C(=O)CN3CCCCCC3)C2)[nH]1.
What is the InChIKey of 2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is HJQBSXZYDKVZQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-14-11-18-17(19-14)15-7-6-10-21(12-15)16(22)13-20-8-4-2-3-5-9-20/h11,15H,2-10,12-13H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of 2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone?
2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 304.44 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 124962539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).