[4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone

C21H24ClN5O2 — CID 1031812

IUPAC[4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1cnccn1)N1CCC[C@H](C(=O)N2CCN(c3ccccc3Cl)CC2)C1
InChIInChI=1S/C21H24ClN5O2/c22-17-5-1-2-6-19(17)25-10-12-26(13-11-25)20(28)16-4-3-9-27(15-16)21(29)18-14-23-7-8-24-18/h1-2,5-8,14,16H,3-4,9-13,15H2/t16-/m0/s1
InChIKeyUENRPAIXHLJLIP-INIZCTEOSA-N
MW413.91 g/mol
LogP2.33
Rot. Bonds3

About [4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone

[4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone (PubChem CID 1031812) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone
PubChem CID1031812
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name[4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1cnccn1)N1CCC[C@H](C(=O)N2CCN(c3ccccc3Cl)CC2)C1
InChIInChI=1S/C21H24ClN5O2/c22-17-5-1-2-6-19(17)25-10-12-26(13-11-25)20(28)16-4-3-9-27(15-16)21(29)18-14-23-7-8-24-18/h1-2,5-8,14,16H,3-4,9-13,15H2/t16-/m0/s1
InChIKeyUENRPAIXHLJLIP-INIZCTEOSA-N
XLogP2.33
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(pyrazine-2-carbonyl)piperidine-3-carboxylic acid
CID 16776959
(4-methylpiperidin-1-yl)-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone
CID 816652
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone
CID 1031784
1-[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 55813432
(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 8967746
(4-ethylpiperazin-4-ium-1-yl)-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone
CID 6946276
[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 45236764
[1-(2-chlorobenzoyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3436001
(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 51950903
(3-ethylpiperidin-1-yl)-pyrazin-2-ylmethanone
CID 86981201
[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 125020504
[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 125020505

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone (CID 1031812) is [4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone is O=C(c1cnccn1)N1CCC[C@H](C(=O)N2CCN(c3ccccc3Cl)CC2)C1.
What is the InChIKey of [4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone?
The InChIKey is UENRPAIXHLJLIP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c22-17-5-1-2-6-19(17)25-10-12-26(13-11-25)20(28)16-4-3-9-27(15-16)21(29)18-14-23-7-8-24-18/h1-2,5-8,14,16H,3-4,9-13,15H2/t16-/m0/s1.
What are the key properties of [4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone?
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone has a molecular weight of 413.91 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 1031812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).