N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C17H21N5O3 — CID 146142530

IUPACN-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(Cc2noc(N3CCCC3)n2)c2ccccc2O1
InChIInChI=1S/C17H21N5O3/c1-18-16(23)14-10-22(12-6-2-3-7-13(12)24-14)11-15-19-17(25-20-15)21-8-4-5-9-21/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,18,23)
InChIKeyUWAIWNUDJATLOD-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.18
Rot. Bonds4

About N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 146142530) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID146142530
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC NameN-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(Cc2noc(N3CCCC3)n2)c2ccccc2O1
InChIInChI=1S/C17H21N5O3/c1-18-16(23)14-10-22(12-6-2-3-7-13(12)24-14)11-15-19-17(25-20-15)21-8-4-5-9-21/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,18,23)
InChIKeyUWAIWNUDJATLOD-UHFFFAOYSA-N
XLogP1.18
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 146142530) is N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)C1CN(Cc2noc(N3CCCC3)n2)c2ccccc2O1.
What is the InChIKey of N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UWAIWNUDJATLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-18-16(23)14-10-22(12-6-2-3-7-13(12)24-14)11-15-19-17(25-20-15)21-8-4-5-9-21/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,18,23).
What are the key properties of N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 146142530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).