N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide

C18H22N4O4 — CID 53139017

IUPACN-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCCCN1C(=O)COc2cc(-c3noc(C(=O)NC(C)CC)n3)ccc21
InChIInChI=1S/C18H22N4O4/c1-4-8-22-13-7-6-12(9-14(13)25-10-15(22)23)16-20-18(26-21-16)17(24)19-11(3)5-2/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,19,24)
InChIKeyUUPCEMCTLLSSJK-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.40
Rot. Bonds6

About N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide

N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53139017) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID53139017
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC NameN-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCCCN1C(=O)COc2cc(-c3noc(C(=O)NC(C)CC)n3)ccc21
InChIInChI=1S/C18H22N4O4/c1-4-8-22-13-7-6-12(9-14(13)25-10-15(22)23)16-20-18(26-21-16)17(24)19-11(3)5-2/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,19,24)
InChIKeyUUPCEMCTLLSSJK-UHFFFAOYSA-N
XLogP2.40
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide (CID 53139017) is N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide is CCCN1C(=O)COc2cc(-c3noc(C(=O)NC(C)CC)n3)ccc21.
What is the InChIKey of N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is UUPCEMCTLLSSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-4-8-22-13-7-6-12(9-14(13)25-10-15(22)23)16-20-18(26-21-16)17(24)19-11(3)5-2/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,19,24).
What are the key properties of N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53139017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).