N-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C23H26N2O3S — CID 20888086

IUPACN-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCCc1ccc(CNC(=O)Cc2ccc(NC(=O)C3=C(C)OCCS3)cc2)cc1
InChIInChI=1S/C23H26N2O3S/c1-3-17-4-6-19(7-5-17)15-24-21(26)14-18-8-10-20(11-9-18)25-23(27)22-16(2)28-12-13-29-22/h4-11H,3,12-15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyYSZKUJWSAWFSGE-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.04
Rot. Bonds7

About N-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 20888086) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID20888086
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC NameN-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCCc1ccc(CNC(=O)Cc2ccc(NC(=O)C3=C(C)OCCS3)cc2)cc1
InChIInChI=1S/C23H26N2O3S/c1-3-17-4-6-19(7-5-17)15-24-21(26)14-18-8-10-20(11-9-18)25-23(27)22-16(2)28-12-13-29-22/h4-11H,3,12-15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyYSZKUJWSAWFSGE-UHFFFAOYSA-N
XLogP4.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 20888086) is N-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CCc1ccc(CNC(=O)Cc2ccc(NC(=O)C3=C(C)OCCS3)cc2)cc1.
What is the InChIKey of N-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is YSZKUJWSAWFSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-17-4-6-19(7-5-17)15-24-21(26)14-18-8-10-20(11-9-18)25-23(27)22-16(2)28-12-13-29-22/h4-11H,3,12-15H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 20888086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).