N-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide

C21H24N2O2S — CID 53383029

IUPACN-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCc1ccc(CN2C(=O)CSCC2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H24N2O2S/c1-16-8-10-18(11-9-16)13-23-19(24)14-26-15-21(23,2)20(25)22-12-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H,22,25)
InChIKeyBPVBOXTVWNZWGT-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.15
Rot. Bonds5

About N-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide

N-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 53383029) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID53383029
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC NameN-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCc1ccc(CN2C(=O)CSCC2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H24N2O2S/c1-16-8-10-18(11-9-16)13-23-19(24)14-26-15-21(23,2)20(25)22-12-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H,22,25)
InChIKeyBPVBOXTVWNZWGT-UHFFFAOYSA-N
XLogP3.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 53383029) is N-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide is Cc1ccc(CN2C(=O)CSCC2(C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is BPVBOXTVWNZWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-16-8-10-18(11-9-16)13-23-19(24)14-26-15-21(23,2)20(25)22-12-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H,22,25).
What are the key properties of N-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
N-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 53383029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).