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

C22H24N2O4S — CID 22554134

IUPACN-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOc1ccc(CNC(=O)Cc2ccc(NC(=O)C3=C(C)OCCS3)cc2)cc1
InChIInChI=1S/C22H24N2O4S/c1-15-21(29-12-11-28-15)22(26)24-18-7-3-16(4-8-18)13-20(25)23-14-17-5-9-19(27-2)10-6-17/h3-10H,11-14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyOETPUFFGQRURCG-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.49
Rot. Bonds7

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

N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22554134) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22554134
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC NameN-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOc1ccc(CNC(=O)Cc2ccc(NC(=O)C3=C(C)OCCS3)cc2)cc1
InChIInChI=1S/C22H24N2O4S/c1-15-21(29-12-11-28-15)22(26)24-18-7-3-16(4-8-18)13-20(25)23-14-17-5-9-19(27-2)10-6-17/h3-10H,11-14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyOETPUFFGQRURCG-UHFFFAOYSA-N
XLogP3.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(2-anilino-2-oxoethyl)sulfanyl]-N-(4-methoxybenzyl)acetamide
CID 578565
n-(3-Acetylphenyl)-4-(thietan-3-yloxy)benzamide
CID 756122
4-methoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 952362
N-[4-(morpholin-4-ylmethyl)phenyl]-4-propoxybenzamide
CID 1617297
N-{4-[(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)methyl]phenyl}-4-methoxybenzamide
CID 2811596
N-(3-methylphenyl)-4-(3-thietanyloxy)benzamide
CID 759804
O-[4-(4-toluidinocarbonyl)phenyl] 4-morpholinecarbothioate
CID 1040793
N-[1-(4-methoxyphenyl)-2-oxo-2-{[4-(propan-2-yl)phenyl]amino}ethyl]-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 4428639
4-(4-methoxybenzylamino)-N-(2-aminophenyl)benzamide
CID 22478630
4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic acid [(S)-2-(4-methoxy-phenyl)-1-phenylcarbamoyl-ethyl]-amide
CID 44303159
N-[2-(4-aminophenyl)ethyl]-4-pentoxy-3-pentylsulfanylbenzamide
CID 53749463
N'-(4-benzoylphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 117948145

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22554134) is N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is COc1ccc(CNC(=O)Cc2ccc(NC(=O)C3=C(C)OCCS3)cc2)cc1.
What is the InChIKey of N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is OETPUFFGQRURCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-15-21(29-12-11-28-15)22(26)24-18-7-3-16(4-8-18)13-20(25)23-14-17-5-9-19(27-2)10-6-17/h3-10H,11-14H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22554134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).