N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide

C17H18N2O3S — CID 110783577

IUPACN-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide
SMILESCN1C(=O)COc2ccc(CNC(=O)CCc3cccs3)cc21
InChIInChI=1S/C17H18N2O3S/c1-19-14-9-12(4-6-15(14)22-11-17(19)21)10-18-16(20)7-5-13-3-2-8-23-13/h2-4,6,8-9H,5,7,10-11H2,1H3,(H,18,20)
InChIKeyDBEAHHWLINRWDC-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.35
Rot. Bonds5

About N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide

N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide (PubChem CID 110783577) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound NameN-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide
PubChem CID110783577
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide
SMILESCN1C(=O)COc2ccc(CNC(=O)CCc3cccs3)cc21
InChIInChI=1S/C17H18N2O3S/c1-19-14-9-12(4-6-15(14)22-11-17(19)21)10-18-16(20)7-5-13-3-2-8-23-13/h2-4,6,8-9H,5,7,10-11H2,1H3,(H,18,20)
InChIKeyDBEAHHWLINRWDC-UHFFFAOYSA-N
XLogP2.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide
CID 110790010
3-(3-fluorophenyl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110783584
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylpropanamide
CID 9112024
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110770402
3-thiophen-2-yl-N-[(1,3,3-trimethyl-2-oxoindol-5-yl)methyl]propanamide
CID 110784091
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-oxopropanamide
CID 115175658
phenyl N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]carbamate
CID 110783576
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 110770413
2-fluoro-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110783546
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789967
4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one
CID 115235687
4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one
CID 115234746

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide (CID 110783577) is N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide is CN1C(=O)COc2ccc(CNC(=O)CCc3cccs3)cc21.
What is the InChIKey of N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide?
The InChIKey is DBEAHHWLINRWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-19-14-9-12(4-6-15(14)22-11-17(19)21)10-18-16(20)7-5-13-3-2-8-23-13/h2-4,6,8-9H,5,7,10-11H2,1H3,(H,18,20).
What are the key properties of N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide?
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide has a molecular weight of 330.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 110783577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).