(2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one

C22H25N3O2 — CID 99818316

IUPAC(2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCN([C@@H](C)c2cccnc2)CC1)c1cc2ccccc2o1
InChIInChI=1S/C22H25N3O2/c1-16(21-14-18-6-3-4-8-20(18)27-21)22(26)25-12-10-24(11-13-25)17(2)19-7-5-9-23-15-19/h3-9,14-17H,10-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyMLHYGESMPBWNMS-IRXDYDNUSA-N
MW363.46 g/mol
LogP3.84
Rot. Bonds4

About (2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one

(2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one (PubChem CID 99818316) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one
PubChem CID99818316
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCN([C@@H](C)c2cccnc2)CC1)c1cc2ccccc2o1
InChIInChI=1S/C22H25N3O2/c1-16(21-14-18-6-3-4-8-20(18)27-21)22(26)25-12-10-24(11-13-25)17(2)19-7-5-9-23-15-19/h3-9,14-17H,10-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyMLHYGESMPBWNMS-IRXDYDNUSA-N
XLogP3.84
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]propan-1-one
CID 87038067
(1-aminocyclopropyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119903305
1-(4-methylpiperazin-1-yl)-2-pyridin-3-ylpropan-1-one
CID 18715054
(2R)-2-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]propanoic acid
CID 124512132
furan-3-yl-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone
CID 60548232
(3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119903343
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(1-benzofuran-2-yl)propan-1-one;hydrochloride
CID 119518879
N-(1-pyridin-3-ylethyl)-1-benzofuran-2-carboxamide
CID 47111565
(1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119903354
[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081611
(4-chloro-2-pyridinyl)-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]methanone
CID 95628023
N-(4,6-dimethyl-2-pyridinyl)-4-(1-pyridin-3-ylethyl)piperazine-1-carboxamide
CID 86793381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one (CID 99818316) is (2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one is C[C@H](C(=O)N1CCN([C@@H](C)c2cccnc2)CC1)c1cc2ccccc2o1.
What is the InChIKey of (2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one?
The InChIKey is MLHYGESMPBWNMS-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16(21-14-18-6-3-4-8-20(18)27-21)22(26)25-12-10-24(11-13-25)17(2)19-7-5-9-23-15-19/h3-9,14-17H,10-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one?
(2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one has a molecular weight of 363.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 99818316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).