N-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C20H18ClN3O4 — CID 46349381

IUPACN-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CN2CC(C(=O)Nc3nc4ccc(Cl)cc4o3)CC2=O)cc1
InChIInChI=1S/C20H18ClN3O4/c1-27-15-5-2-12(3-6-15)10-24-11-13(8-18(24)25)19(26)23-20-22-16-7-4-14(21)9-17(16)28-20/h2-7,9,13H,8,10-11H2,1H3,(H,22,23,26)
InChIKeyRRKSYEGPQCMYLG-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.48
Rot. Bonds5

About N-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

N-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 46349381) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID46349381
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC NameN-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CN2CC(C(=O)Nc3nc4ccc(Cl)cc4o3)CC2=O)cc1
InChIInChI=1S/C20H18ClN3O4/c1-27-15-5-2-12(3-6-15)10-24-11-13(8-18(24)25)19(26)23-20-22-16-7-4-14(21)9-17(16)28-20/h2-7,9,13H,8,10-11H2,1H3,(H,22,23,26)
InChIKeyRRKSYEGPQCMYLG-UHFFFAOYSA-N
XLogP3.48
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109700
(3R)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 35672749
N-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51064472
(3S)-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017840
(3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 93017883
N-(2-amino-5-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119421804
(3S)-1-[(4-methoxyphenyl)methyl]-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 35767576
methyl 2-[[(3R)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 95293242
(3S)-1-[(4-methoxyphenyl)methyl]-N-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 95280870
N-(3-chloro-4-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 44777957
N-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4126186
(3R)-N-(1-ethylpyrazol-4-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95298742

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 46349381) is N-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CN2CC(C(=O)Nc3nc4ccc(Cl)cc4o3)CC2=O)cc1.
What is the InChIKey of N-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RRKSYEGPQCMYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-27-15-5-2-12(3-6-15)10-24-11-13(8-18(24)25)19(26)23-20-22-16-7-4-14(21)9-17(16)28-20/h2-7,9,13H,8,10-11H2,1H3,(H,22,23,26).
What are the key properties of N-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
N-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 399.83 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzoxazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46349381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).