3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C21H21N3O3S — CID 134808909

IUPAC3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(COc2cccnc2)COc2ccc(C(=O)NCc3cccs3)cc2N1
InChIInChI=1S/C21H21N3O3S/c1-21(13-26-16-4-2-8-22-11-16)14-27-19-7-6-15(10-18(19)24-21)20(25)23-12-17-5-3-9-28-17/h2-11,24H,12-14H2,1H3,(H,23,25)
InChIKeyXZYHIDABXMWYFV-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.72
Rot. Bonds6

About 3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134808909) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134808909
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(COc2cccnc2)COc2ccc(C(=O)NCc3cccs3)cc2N1
InChIInChI=1S/C21H21N3O3S/c1-21(13-26-16-4-2-8-22-11-16)14-27-19-7-6-15(10-18(19)24-21)20(25)23-12-17-5-3-9-28-17/h2-11,24H,12-14H2,1H3,(H,23,25)
InChIKeyXZYHIDABXMWYFV-UHFFFAOYSA-N
XLogP3.72
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-quinolin-8-yloxyethyl)thiophene-2-carboxamide
CID 1811238
4-[4-(Morpholine-4-carbonyl)-phenoxy]-thieno[2,3-c]pyridine-2-carboxylic acid methylamide
CID 10862219
4-(4-Morpholin-4-yl-phenoxy)-thieno[2,3-c]pyridine-2-carboxylic acid methylamide
CID 11057712
4-[4-(2-Morpholin-4-yl-ethylcarbamoyl)-phenoxy]-thieno[2,3-c]pyridine-2-carboxylic acid methylamide
CID 11091464
4-{4-[2-(2-Morpholin-4-yl-ethylcarbamoyl)-vinyl]-phenoxy}-thieno[2,3-c]pyridine-2-carboxylic acid methylamide
CID 11134430
4-[4-(Morpholine-4-carbonyl)-phenoxy]-thieno[2,3-c]pyridine-2-carboxylic acid amide
CID 11783922
n-(2-Methyl-5-1,3-thiazol-2-yl-phenyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 67379418
N-[3-[(5-carbamoyl-3-pyridinyl)oxymethyl]phenyl]-6-thiophen-2-ylpyridine-3-carboxamide
CID 124156389
5-[[3-(Thiophene-2-carbonylamino)phenyl]methoxy]pyridine-3-carboxamide
CID 124156582
5-[[3-[(4-Thiophen-2-ylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124157054
N-[(4-fluorophenyl)methyl]-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807624
4-[4-(2-Morpholin-4-yl-ethylcarbamoyl)-phenoxy]-thieno[2,3-c]pyridine-2-carboxylic acid amide
CID 11122788

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134808909) is 3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CC1(COc2cccnc2)COc2ccc(C(=O)NCc3cccs3)cc2N1.
What is the InChIKey of 3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is XZYHIDABXMWYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-21(13-26-16-4-2-8-22-11-16)14-27-19-7-6-15(10-18(19)24-21)20(25)23-12-17-5-3-9-28-17/h2-11,24H,12-14H2,1H3,(H,23,25).
What are the key properties of 3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134808909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).