N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C20H21N5O2 — CID 134808527

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN1CCOc2c(C(=O)NCCc3cnc[nH]3)cc(-c3cccnc3)cc21
InChIInChI=1S/C20H21N5O2/c1-25-7-8-27-19-17(20(26)23-6-4-16-12-22-13-24-16)9-15(10-18(19)25)14-3-2-5-21-11-14/h2-3,5,9-13H,4,6-8H2,1H3,(H,22,24)(H,23,26)
InChIKeyLODUVSYBYQSOFB-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.27
Rot. Bonds5

About N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134808527) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134808527
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN1CCOc2c(C(=O)NCCc3cnc[nH]3)cc(-c3cccnc3)cc21
InChIInChI=1S/C20H21N5O2/c1-25-7-8-27-19-17(20(26)23-6-4-16-12-22-13-24-16)9-15(10-18(19)25)14-3-2-5-21-11-14/h2-3,5,9-13H,4,6-8H2,1H3,(H,22,24)(H,23,26)
InChIKeyLODUVSYBYQSOFB-UHFFFAOYSA-N
XLogP2.27
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134808527) is N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CN1CCOc2c(C(=O)NCCc3cnc[nH]3)cc(-c3cccnc3)cc21.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is LODUVSYBYQSOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-25-7-8-27-19-17(20(26)23-6-4-16-12-22-13-24-16)9-15(10-18(19)25)14-3-2-5-21-11-14/h2-3,5,9-13H,4,6-8H2,1H3,(H,22,24)(H,23,26).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134808527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).