[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone

C22H28ClN5O2 — CID 36998536

IUPAC[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(c2cnccn2)C1)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28ClN5O2/c23-19-3-5-20(6-4-19)30-15-14-26-10-12-27(13-11-26)22(29)18-2-1-9-28(17-18)21-16-24-7-8-25-21/h3-8,16,18H,1-2,9-15,17H2/t18-/m0/s1
InChIKeyJJWKQZZKNDWQLQ-SFHVURJKSA-N
MW429.95 g/mol
LogP2.57
Rot. Bonds6

About [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone

[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone (PubChem CID 36998536) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone
PubChem CID36998536
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(c2cnccn2)C1)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28ClN5O2/c23-19-3-5-20(6-4-19)30-15-14-26-10-12-27(13-11-26)22(29)18-2-1-9-28(17-18)21-16-24-7-8-25-21/h3-8,16,18H,1-2,9-15,17H2/t18-/m0/s1
InChIKeyJJWKQZZKNDWQLQ-SFHVURJKSA-N
XLogP2.57
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone
CID 42954799
[4-(2-phenoxyethyl)piperazin-1-yl]-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]methanone
CID 51934537
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone
CID 42954798
N'-[4-[(4-chlorophenoxy)methyl]benzoyl]-1-pyrazin-2-ylpiperidine-3-carbohydrazide
CID 46573281
N-phenyl-2-[4-(1-pyrazin-2-ylpiperidine-3-carbonyl)piperazin-1-yl]acetamide
CID 43062241
(3R)-N-[(4-chlorophenyl)methyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 40639434
N-[5-(4-chlorophenoxy)-2-pyridinyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 167808965
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]methanone
CID 36990549
ethyl (3S)-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 32647962
(3R)-N-[4-(2-amino-2-oxoethoxy)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 37165093
cyclopropyl-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]methanone
CID 165435335
4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid
CID 71154776

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone?
The IUPAC name of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone (CID 36998536) is [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone?
The canonical SMILES for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone is O=C([C@H]1CCCN(c2cnccn2)C1)N1CCN(CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone?
The InChIKey is JJWKQZZKNDWQLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c23-19-3-5-20(6-4-19)30-15-14-26-10-12-27(13-11-26)22(29)18-2-1-9-28(17-18)21-16-24-7-8-25-21/h3-8,16,18H,1-2,9-15,17H2/t18-/m0/s1.
What are the key properties of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone?
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone has a molecular weight of 429.95 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone is sourced from PubChem (CID 36998536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).