3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H21ClN4O4 — CID 42817012

IUPAC3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(Cl)c(C2=NOC(C(=O)N(C)CC(=O)NCc3cccnc3)C2)c1
InChIInChI=1S/C20H21ClN4O4/c1-25(12-19(26)23-11-13-4-3-7-22-10-13)20(27)18-9-17(24-29-18)15-8-14(28-2)5-6-16(15)21/h3-8,10,18H,9,11-12H2,1-2H3,(H,23,26)
InChIKeyRHZYIZWWUXISAP-UHFFFAOYSA-N
MW416.87 g/mol
LogP2.01
Rot. Bonds7

About 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 42817012) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID42817012
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC Name3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(Cl)c(C2=NOC(C(=O)N(C)CC(=O)NCc3cccnc3)C2)c1
InChIInChI=1S/C20H21ClN4O4/c1-25(12-19(26)23-11-13-4-3-7-22-10-13)20(27)18-9-17(24-29-18)15-8-14(28-2)5-6-16(15)21/h3-8,10,18H,9,11-12H2,1-2H3,(H,23,26)
InChIKeyRHZYIZWWUXISAP-UHFFFAOYSA-N
XLogP2.01
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 113151269
N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42816802
(5R)-3-phenyl-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 129360275
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 1075723
(2R)-2-(4-chloro-3-methylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 890845
2-hydroxy-4-methoxy-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 51097476
2,5-dichloro-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 47076367
(5S)-3-(2,5-dimethoxyphenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503901
(5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503951
(5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503841
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)acetamide
CID 113163586
2-[2-hydroxyethyl(methyl)amino]-N-(pyridin-3-ylmethyl)acetamide
CID 111113305

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 42817012) is 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1ccc(Cl)c(C2=NOC(C(=O)N(C)CC(=O)NCc3cccnc3)C2)c1.
What is the InChIKey of 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is RHZYIZWWUXISAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-25(12-19(26)23-11-13-4-3-7-22-10-13)20(27)18-9-17(24-29-18)15-8-14(28-2)5-6-16(15)21/h3-8,10,18H,9,11-12H2,1-2H3,(H,23,26).
What are the key properties of 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 416.87 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methoxyphenyl)-N-methyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 42817012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).