[5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

C21H26ClN5O — CID 109286464

IUPAC[5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cnc(N2CCCCCC2)cn1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H26ClN5O/c22-17-6-5-7-18(14-17)25-10-12-27(13-11-25)21(28)19-15-24-20(16-23-19)26-8-3-1-2-4-9-26/h5-7,14-16H,1-4,8-13H2
InChIKeyCNLUNKNIBVCABV-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.47
Rot. Bonds3

About [5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

[5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 109286464) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is [5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
PubChem CID109286464
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name[5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cnc(N2CCCCCC2)cn1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H26ClN5O/c22-17-6-5-7-18(14-17)25-10-12-27(13-11-25)21(28)19-15-24-20(16-23-19)26-8-3-1-2-4-9-26/h5-7,14-16H,1-4,8-13H2
InChIKeyCNLUNKNIBVCABV-UHFFFAOYSA-N
XLogP3.47
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-phenylpiperazin-1-yl)pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 109273545
[4-(3-chlorophenyl)piperazin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 109111774
[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109174449
azepan-1-yl-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]methanone
CID 109124006
N-tert-butyl-5-[4-(3-chlorophenyl)piperazin-1-yl]pyrazine-2-carboxamide
CID 109286468
[6-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363660
(4-methylpiperazin-1-yl)-[5-(4-phenylpiperazin-1-yl)pyrazin-2-yl]methanone
CID 109278105
[4-(3-chlorophenyl)piperazin-1-yl]-(5-morpholin-4-yl-2-pyridinyl)methanone
CID 109184792
morpholin-4-yl-[5-(4-phenylpiperazin-1-yl)pyrazin-2-yl]methanone
CID 109276422
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(prop-2-enylamino)pyrazin-2-yl]methanone
CID 109272206
[4-(3-chlorophenyl)piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 51176610
[4-(3-chlorophenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63038242

Frequently Asked Questions

What is the IUPAC name of [5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 109286464) is [5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is O=C(c1cnc(N2CCCCCC2)cn1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is CNLUNKNIBVCABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O/c22-17-6-5-7-18(14-17)25-10-12-27(13-11-25)21(28)19-15-24-20(16-23-19)26-8-3-1-2-4-9-26/h5-7,14-16H,1-4,8-13H2.
What are the key properties of [5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
[5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 399.93 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azepan-1-yl)pyrazin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 109286464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).