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

C18H20N2O3S — CID 110790010

IUPACN-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide
SMILESCN1C(=O)COc2ccc(CCNC(=O)CCc3cccs3)cc21
InChIInChI=1S/C18H20N2O3S/c1-20-15-11-13(4-6-16(15)23-12-18(20)22)8-9-19-17(21)7-5-14-3-2-10-24-14/h2-4,6,10-11H,5,7-9,12H2,1H3,(H,19,21)
InChIKeyGHLGAUINBGOKEH-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.39
Rot. Bonds6

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

N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide (PubChem CID 110790010) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound NameN-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide
PubChem CID110790010
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide
SMILESCN1C(=O)COc2ccc(CCNC(=O)CCc3cccs3)cc21
InChIInChI=1S/C18H20N2O3S/c1-20-15-11-13(4-6-16(15)23-12-18(20)22)8-9-19-17(21)7-5-14-3-2-10-24-14/h2-4,6,10-11H,5,7-9,12H2,1H3,(H,19,21)
InChIKeyGHLGAUINBGOKEH-UHFFFAOYSA-N
XLogP2.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide
CID 110783577
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789967
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115193948
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]cyclopropanecarboxamide
CID 110789970
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 17403868
N-[2-(2-fluorophenyl)ethyl]-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770418
3-(3-fluorophenyl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110783584
4-chloro-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790000
6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 115226078
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 53352132
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide
CID 110615618
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-(2-methylpropyl)acetamide
CID 110770379

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide (CID 110790010) is N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide is CN1C(=O)COc2ccc(CCNC(=O)CCc3cccs3)cc21.
What is the InChIKey of N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide?
The InChIKey is GHLGAUINBGOKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-20-15-11-13(4-6-16(15)23-12-18(20)22)8-9-19-17(21)7-5-14-3-2-10-24-14/h2-4,6,10-11H,5,7-9,12H2,1H3,(H,19,21).
What are the key properties of N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide?
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide has a molecular weight of 344.44 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 110790010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).