1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone

C21H25N5OS — CID 124955333

IUPAC1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ncc(-c2cncc(C[C@H]3CCCN(C(=O)Cc4cccs4)C3)n2)n1C
InChIInChI=1S/C21H25N5OS/c1-15-23-13-20(25(15)2)19-12-22-11-17(24-19)9-16-5-3-7-26(14-16)21(27)10-18-6-4-8-28-18/h4,6,8,11-13,16H,3,5,7,9-10,14H2,1-2H3/t16-/m1/s1
InChIKeyFJBZYFDCELKFIM-MRXNPFEDSA-N
MW395.53 g/mol
LogP3.27
Rot. Bonds5

About 1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone

1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 124955333) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID124955333
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ncc(-c2cncc(C[C@H]3CCCN(C(=O)Cc4cccs4)C3)n2)n1C
InChIInChI=1S/C21H25N5OS/c1-15-23-13-20(25(15)2)19-12-22-11-17(24-19)9-16-5-3-7-26(14-16)21(27)10-18-6-4-8-28-18/h4,6,8,11-13,16H,3,5,7,9-10,14H2,1-2H3/t16-/m1/s1
InChIKeyFJBZYFDCELKFIM-MRXNPFEDSA-N
XLogP3.27
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 110110266
[3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 110110265
[(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 125008856
[(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 124980349
[(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 125006454
1-[3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110103422
[4-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-phenylmethanone
CID 110100536
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 28706496
2-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]acetic acid
CID 62690570
1-[3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119465007
2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one
CID 125016939
1-[3-(ethoxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110418083

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 124955333) is 1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone is Cc1ncc(-c2cncc(C[C@H]3CCCN(C(=O)Cc4cccs4)C3)n2)n1C.
What is the InChIKey of 1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is FJBZYFDCELKFIM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-15-23-13-20(25(15)2)19-12-22-11-17(24-19)9-16-5-3-7-26(14-16)21(27)10-18-6-4-8-28-18/h4,6,8,11-13,16H,3,5,7,9-10,14H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 395.53 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 124955333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).