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

C20H20N2O3S — CID 20954842

IUPACN-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1
InChIInChI=1S/C20H20N2O3S/c1-14-2-4-15(5-3-14)12-21-19(23)16-6-8-17(9-7-16)22-20(24)18-13-26-11-10-25-18/h2-9,13H,10-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyRXBMJTUIGUHTFG-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.47
Rot. Bonds5

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

N-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954842) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20954842
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC NameN-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1
InChIInChI=1S/C20H20N2O3S/c1-14-2-4-15(5-3-14)12-21-19(23)16-6-8-17(9-7-16)22-20(24)18-13-26-11-10-25-18/h2-9,13H,10-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyRXBMJTUIGUHTFG-UHFFFAOYSA-N
XLogP3.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954842) is N-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is Cc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1.
What is the InChIKey of N-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is RXBMJTUIGUHTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-14-2-4-15(5-3-14)12-21-19(23)16-6-8-17(9-7-16)22-20(24)18-13-26-11-10-25-18/h2-9,13H,10-12H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).