N-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

C19H20Cl2N6O4 — CID 17084523

IUPACN-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)NCCNC(=O)c1nc(Cn2cc(Cl)cn2)no1
InChIInChI=1S/C19H20Cl2N6O4/c1-11-7-13(20)3-4-15(11)30-12(2)17(28)22-5-6-23-18(29)19-25-16(26-31-19)10-27-9-14(21)8-24-27/h3-4,7-9,12H,5-6,10H2,1-2H3,(H,22,28)(H,23,29)
InChIKeyFQDRVYAXPIIVDM-UHFFFAOYSA-N
MW467.31 g/mol
LogP2.24
Rot. Bonds9

About N-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

N-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084523) has the molecular formula C19H20Cl2N6O4 and a molecular weight of 467.31 g/mol. Its IUPAC name is N-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084523
Molecular FormulaC19H20Cl2N6O4
Molecular Weight467.31 g/mol
Exact Mass466.09
IUPAC NameN-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)NCCNC(=O)c1nc(Cn2cc(Cl)cn2)no1
InChIInChI=1S/C19H20Cl2N6O4/c1-11-7-13(20)3-4-15(11)30-12(2)17(28)22-5-6-23-18(29)19-25-16(26-31-19)10-27-9-14(21)8-24-27/h3-4,7-9,12H,5-6,10H2,1-2H3,(H,22,28)(H,23,29)
InChIKeyFQDRVYAXPIIVDM-UHFFFAOYSA-N
XLogP2.24
TPSA124.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084652
3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084480
3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765838
N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084945
3-[(4-chloropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082957
3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084508
N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084961
N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085216
2-(4-chloro-2-methylphenoxy)-N-(cyclopropylmethyl)propanamide
CID 86921283
2-(4-chloro-2-methylphenoxy)-N-(2-morpholin-4-ylethyl)propanamide
CID 2931257
(2S)-2-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 898910
(2R)-2-(4-chloro-2-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 725864

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084523) is N-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(Cl)ccc1OC(C)C(=O)NCCNC(=O)c1nc(Cn2cc(Cl)cn2)no1.
What is the InChIKey of N-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is FQDRVYAXPIIVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O4/c1-11-7-13(20)3-4-15(11)30-12(2)17(28)22-5-6-23-18(29)19-25-16(26-31-19)10-27-9-14(21)8-24-27/h3-4,7-9,12H,5-6,10H2,1-2H3,(H,22,28)(H,23,29).
What are the key properties of N-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 467.31 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).