N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C26H28N2O5S — CID 27863433

IUPACN-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C26H28N2O5S/c1-3-27(25(29)12-13-28-21-8-4-5-9-22(21)33-18-26(28)30)16-19-10-11-23(24(15-19)31-2)32-17-20-7-6-14-34-20/h4-11,14-15H,3,12-13,16-18H2,1-2H3
InChIKeyPTCFABHVVTUCSN-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.50
Rot. Bonds10

About N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 27863433) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID27863433
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC NameN-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C26H28N2O5S/c1-3-27(25(29)12-13-28-21-8-4-5-9-22(21)33-18-26(28)30)16-19-10-11-23(24(15-19)31-2)32-17-20-7-6-14-34-20/h4-11,14-15H,3,12-13,16-18H2,1-2H3
InChIKeyPTCFABHVVTUCSN-UHFFFAOYSA-N
XLogP4.50
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 27863433) is N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is PTCFABHVVTUCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-3-27(25(29)12-13-28-21-8-4-5-9-22(21)33-18-26(28)30)16-19-10-11-23(24(15-19)31-2)32-17-20-7-6-14-34-20/h4-11,14-15H,3,12-13,16-18H2,1-2H3.
What are the key properties of N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 480.59 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 27863433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).