cis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide

C28H30ClN5O4 — CID 118337612

IUPACcis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide
SMILESCCOc1ccc(Cl)cc1-c1nnc([C@@H]2CCC[C@H](C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)o1
InChIInChI=1S/C28H30ClN5O4/c1-4-37-23-14-13-20(29)16-22(23)27-32-31-26(38-27)19-10-8-9-18(15-19)25(35)30-24-17(2)33(3)34(28(24)36)21-11-6-5-7-12-21/h5-7,11-14,16,18-19H,4,8-10,15H2,1-3H3,(H,30,35)/t18-,19+/m0/s1
InChIKeyYLNPPGPPVHTVTJ-RBUKOAKNSA-N
MW536.03 g/mol
LogP5.50
Rot. Bonds7

About cis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide

cis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide (PubChem CID 118337612) has the molecular formula C28H30ClN5O4 and a molecular weight of 536.03 g/mol. Its IUPAC name is cis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide
PubChem CID118337612
Molecular FormulaC28H30ClN5O4
Molecular Weight536.03 g/mol
Exact Mass535.20
IUPAC Namecis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide
SMILESCCOc1ccc(Cl)cc1-c1nnc([C@@H]2CCC[C@H](C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)o1
InChIInChI=1S/C28H30ClN5O4/c1-4-37-23-14-13-20(29)16-22(23)27-32-31-26(38-27)19-10-8-9-18(15-19)25(35)30-24-17(2)33(3)34(28(24)36)21-11-6-5-7-12-21/h5-7,11-14,16,18-19H,4,8-10,15H2,1-3H3,(H,30,35)/t18-,19+/m0/s1
InChIKeyYLNPPGPPVHTVTJ-RBUKOAKNSA-N
XLogP5.50
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide (CID 118337612) is cis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide is CCOc1ccc(Cl)cc1-c1nnc([C@@H]2CCC[C@H](C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)o1.
What is the InChIKey of cis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide?
The InChIKey is YLNPPGPPVHTVTJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C28H30ClN5O4/c1-4-37-23-14-13-20(29)16-22(23)27-32-31-26(38-27)19-10-8-9-18(15-19)25(35)30-24-17(2)33(3)34(28(24)36)21-11-6-5-7-12-21/h5-7,11-14,16,18-19H,4,8-10,15H2,1-3H3,(H,30,35)/t18-,19+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide?
cis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide has a molecular weight of 536.03 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 118337612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).