(2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one

C24H32N6O — CID 92589472

IUPAC(2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
SMILESCCc1nccn1C[C@H](C)C(=O)N1CCN([C@@H](c2ccccc2)c2nccn2C)CC1
InChIInChI=1S/C24H32N6O/c1-4-21-25-11-13-30(21)18-19(2)24(31)29-16-14-28(15-17-29)22(20-8-6-5-7-9-20)23-26-10-12-27(23)3/h5-13,19,22H,4,14-18H2,1-3H3/t19-,22-/m0/s1
InChIKeyAABREMRLSFBYBA-UGKGYDQZSA-N
MW420.56 g/mol
LogP2.75
Rot. Bonds7

About (2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one

(2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one (PubChem CID 92589472) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is (2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
PubChem CID92589472
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name(2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
SMILESCCc1nccn1C[C@H](C)C(=O)N1CCN([C@@H](c2ccccc2)c2nccn2C)CC1
InChIInChI=1S/C24H32N6O/c1-4-21-25-11-13-30(21)18-19(2)24(31)29-16-14-28(15-17-29)22(20-8-6-5-7-9-20)23-26-10-12-27(23)3/h5-13,19,22H,4,14-18H2,1-3H3/t19-,22-/m0/s1
InChIKeyAABREMRLSFBYBA-UGKGYDQZSA-N
XLogP2.75
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92564932
2-imidazol-1-yl-1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46972601
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one
CID 46970094
(2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92551289
2-(2-fluorophenoxy)-1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46957886
1-methyl-4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazine
CID 12063609
(2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92551286
1-ethyl-4-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 46972610
[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 92579221
(2R)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[6-(pyridin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 124981712
1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one
CID 124816048
(2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-phenylpropan-1-one
CID 124616877

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one (CID 92589472) is (2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one is CCc1nccn1C[C@H](C)C(=O)N1CCN([C@@H](c2ccccc2)c2nccn2C)CC1.
What is the InChIKey of (2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
The InChIKey is AABREMRLSFBYBA-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H32N6O/c1-4-21-25-11-13-30(21)18-19(2)24(31)29-16-14-28(15-17-29)22(20-8-6-5-7-9-20)23-26-10-12-27(23)3/h5-13,19,22H,4,14-18H2,1-3H3/t19-,22-/m0/s1.
What are the key properties of (2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
(2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one has a molecular weight of 420.56 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 92589472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).