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

C21H29N5O — CID 125004635

IUPAC2-cyclohexyl-1-[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCC[C@@H](Cc2cnc(-c3ncc[nH]3)cn2)C1
InChIInChI=1S/C21H29N5O/c27-20(12-16-5-2-1-3-6-16)26-10-4-7-17(15-26)11-18-13-25-19(14-24-18)21-22-8-9-23-21/h8-9,13-14,16-17H,1-7,10-12,15H2,(H,22,23)/t17-/m0/s1
InChIKeyTTWFAGPBFDUZGO-KRWDZBQOSA-N
MW367.50 g/mol
LogP3.62
Rot. Bonds5

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

2-cyclohexyl-1-[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 125004635) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-cyclohexyl-1-[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
PubChem CID125004635
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name2-cyclohexyl-1-[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCC[C@@H](Cc2cnc(-c3ncc[nH]3)cn2)C1
InChIInChI=1S/C21H29N5O/c27-20(12-16-5-2-1-3-6-16)26-10-4-7-17(15-26)11-18-13-25-19(14-24-18)21-22-8-9-23-21/h8-9,13-14,16-17H,1-7,10-12,15H2,(H,22,23)/t17-/m0/s1
InChIKeyTTWFAGPBFDUZGO-KRWDZBQOSA-N
XLogP3.62
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 125002279
2-cyclohexyl-1-[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 124973910
[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 125019766
1-[(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 124949279
[(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 124986992
1-[(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 124951805
(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 124947593
2-methoxy-1-[(3S)-3-[[5-(1H-pyrazol-5-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 124973600
2-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-5-(1H-imidazol-2-yl)pyrazine
CID 110109890
5-[5-[[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 125013381
2-cyclopropyl-1-[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
CID 125024753
1-[(3S)-3-[[3-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 125023202

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone (CID 125004635) is 2-cyclohexyl-1-[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone is O=C(CC1CCCCC1)N1CCC[C@@H](Cc2cnc(-c3ncc[nH]3)cn2)C1.
What is the InChIKey of 2-cyclohexyl-1-[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is TTWFAGPBFDUZGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N5O/c27-20(12-16-5-2-1-3-6-16)26-10-4-7-17(15-26)11-18-13-25-19(14-24-18)21-22-8-9-23-21/h8-9,13-14,16-17H,1-7,10-12,15H2,(H,22,23)/t17-/m0/s1.
What are the key properties of 2-cyclohexyl-1-[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone?
2-cyclohexyl-1-[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 367.50 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 125004635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).