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

C21H22N2O4S — CID 22554058

IUPACN-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(NC(=O)C3=C(C)OCCS3)cc2)c1
InChIInChI=1S/C21H22N2O4S/c1-14-19(28-11-10-27-14)21(25)23-17-8-6-16(7-9-17)20(24)22-13-15-4-3-5-18(12-15)26-2/h3-9,12H,10-11,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyNTJLJUTVKRHYSM-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.56
Rot. Bonds6

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

N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22554058) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22554058
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(NC(=O)C3=C(C)OCCS3)cc2)c1
InChIInChI=1S/C21H22N2O4S/c1-14-19(28-11-10-27-14)21(25)23-17-8-6-16(7-9-17)20(24)22-13-15-4-3-5-18(12-15)26-2/h3-9,12H,10-11,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyNTJLJUTVKRHYSM-UHFFFAOYSA-N
XLogP3.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22554058) is N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is COc1cccc(CNC(=O)c2ccc(NC(=O)C3=C(C)OCCS3)cc2)c1.
What is the InChIKey of N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is NTJLJUTVKRHYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-19(28-11-10-27-14)21(25)23-17-8-6-16(7-9-17)20(24)22-13-15-4-3-5-18(12-15)26-2/h3-9,12H,10-11,13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22554058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).