N-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide

C26H27ClN6O2 — CID 68743582

IUPACN-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)C1CN(c2cccc(Cl)c2)C(=O)CN1C(Cc1ccc(C#N)cc1)c1cnc[nH]1
InChIInChI=1S/C26H27ClN6O2/c1-3-31(18(2)34)25-15-32(22-6-4-5-21(27)12-22)26(35)16-33(25)24(23-14-29-17-30-23)11-19-7-9-20(13-28)10-8-19/h4-10,12,14,17,24-25H,3,11,15-16H2,1-2H3,(H,29,30)
InChIKeyRVRHWDNLKQCYQQ-UHFFFAOYSA-N
MW491.00 g/mol
LogP3.76
Rot. Bonds7

About N-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide

N-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide (PubChem CID 68743582) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide
PubChem CID68743582
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC NameN-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)C1CN(c2cccc(Cl)c2)C(=O)CN1C(Cc1ccc(C#N)cc1)c1cnc[nH]1
InChIInChI=1S/C26H27ClN6O2/c1-3-31(18(2)34)25-15-32(22-6-4-5-21(27)12-22)26(35)16-33(25)24(23-14-29-17-30-23)11-19-7-9-20(13-28)10-8-19/h4-10,12,14,17,24-25H,3,11,15-16H2,1-2H3,(H,29,30)
InChIKeyRVRHWDNLKQCYQQ-UHFFFAOYSA-N
XLogP3.76
TPSA96.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide?
The IUPAC name of N-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide (CID 68743582) is N-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide.
What is the SMILES notation for N-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide?
The canonical SMILES for N-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide is CCN(C(C)=O)C1CN(c2cccc(Cl)c2)C(=O)CN1C(Cc1ccc(C#N)cc1)c1cnc[nH]1.
What is the InChIKey of N-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide?
The InChIKey is RVRHWDNLKQCYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-3-31(18(2)34)25-15-32(22-6-4-5-21(27)12-22)26(35)16-33(25)24(23-14-29-17-30-23)11-19-7-9-20(13-28)10-8-19/h4-10,12,14,17,24-25H,3,11,15-16H2,1-2H3,(H,29,30).
What are the key properties of N-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide?
N-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide has a molecular weight of 491.00 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenyl)-1-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-oxopiperazin-2-yl]-N-ethylacetamide is sourced from PubChem (CID 68743582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).