[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone

C22H31N5O3S — CID 92623178

IUPAC[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone
SMILESCc1nccn1C[C@H]1CCCN(C(=O)c2ccc(C3CCN(S(C)(=O)=O)CC3)nc2)C1
InChIInChI=1S/C22H31N5O3S/c1-17-23-9-13-25(17)15-18-4-3-10-26(16-18)22(28)20-5-6-21(24-14-20)19-7-11-27(12-8-19)31(2,29)30/h5-6,9,13-14,18-19H,3-4,7-8,10-12,15-16H2,1-2H3/t18-/m1/s1
InChIKeyBYTPDJMJJQPDLG-GOSISDBHSA-N
MW445.59 g/mol
LogP2.28
Rot. Bonds5

About [(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone

[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone (PubChem CID 92623178) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is [(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone
PubChem CID92623178
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone
SMILESCc1nccn1C[C@H]1CCCN(C(=O)c2ccc(C3CCN(S(C)(=O)=O)CC3)nc2)C1
InChIInChI=1S/C22H31N5O3S/c1-17-23-9-13-25(17)15-18-4-3-10-26(16-18)22(28)20-5-6-21(24-14-20)19-7-11-27(12-8-19)31(2,29)30/h5-6,9,13-14,18-19H,3-4,7-8,10-12,15-16H2,1-2H3/t18-/m1/s1
InChIKeyBYTPDJMJJQPDLG-GOSISDBHSA-N
XLogP2.28
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone with MolForge

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Related Compounds

1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone
CID 110264450
[4-(3-hydroxy-3-methylbutyl)phenyl]-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 56909287
[4-(2-aminoethoxy)-3-methoxyphenyl]-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 118768638
[3-(2-aminoethoxy)-4-methoxyphenyl]-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 118781199
4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid
CID 126451472
[5-(methoxymethyl)furan-2-yl]-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 96580607
[4-[(2-methylimidazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 46774905
1-[3-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 110090089
[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-(4-piperidin-1-ylphenyl)methanone
CID 91797183
[6-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 92621580
(3-aminopiperidin-1-yl)-(6-methylsulfonyl-3-pyridinyl)methanone
CID 123523269
(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde
CID 142002069

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone?
The IUPAC name of [(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone (CID 92623178) is [(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone?
The canonical SMILES for [(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone is Cc1nccn1C[C@H]1CCCN(C(=O)c2ccc(C3CCN(S(C)(=O)=O)CC3)nc2)C1.
What is the InChIKey of [(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone?
The InChIKey is BYTPDJMJJQPDLG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-17-23-9-13-25(17)15-18-4-3-10-26(16-18)22(28)20-5-6-21(24-14-20)19-7-11-27(12-8-19)31(2,29)30/h5-6,9,13-14,18-19H,3-4,7-8,10-12,15-16H2,1-2H3/t18-/m1/s1.
What are the key properties of [(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone?
[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone has a molecular weight of 445.59 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 92623178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).