N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide

C21H27N5O4 — CID 53139041

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCCCN1C(=O)COc2cc(-c3noc(C(=O)NCC4CCCN4CC)n3)ccc21
InChIInChI=1S/C21H27N5O4/c1-3-9-26-16-8-7-14(11-17(16)29-13-18(26)27)19-23-21(30-24-19)20(28)22-12-15-6-5-10-25(15)4-2/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3,(H,22,28)
InChIKeyLIKPIGLSIFGYFQ-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.09
Rot. Bonds7

About N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53139041) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID53139041
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCCCN1C(=O)COc2cc(-c3noc(C(=O)NCC4CCCN4CC)n3)ccc21
InChIInChI=1S/C21H27N5O4/c1-3-9-26-16-8-7-14(11-17(16)29-13-18(26)27)19-23-21(30-24-19)20(28)22-12-15-6-5-10-25(15)4-2/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3,(H,22,28)
InChIKeyLIKPIGLSIFGYFQ-UHFFFAOYSA-N
XLogP2.09
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139017
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139029
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(1H-indol-6-yl)-1,2,4-oxadiazole-5-carboxamide
CID 42582555
3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 95057371
3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53138986
N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53138974
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 92895804
N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53138957
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 94480381
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53362046
3-[2-(benzylamino)-2-oxoethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 45490962
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N'-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxamide
CID 51971279

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide (CID 53139041) is N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide is CCCN1C(=O)COc2cc(-c3noc(C(=O)NCC4CCCN4CC)n3)ccc21.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LIKPIGLSIFGYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-3-9-26-16-8-7-14(11-17(16)29-13-18(26)27)19-23-21(30-24-19)20(28)22-12-15-6-5-10-25(15)4-2/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3,(H,22,28).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53139041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).