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

C21H22N2O3S — CID 20954918

IUPACN-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCCc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1
InChIInChI=1S/C21H22N2O3S/c1-2-15-3-5-16(6-4-15)13-22-20(24)17-7-9-18(10-8-17)23-21(25)19-14-27-12-11-26-19/h3-10,14H,2,11-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyHDQHMFWUJDIRFK-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.72
Rot. Bonds6

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

N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954918) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20954918
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCCc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1
InChIInChI=1S/C21H22N2O3S/c1-2-15-3-5-16(6-4-15)13-22-20(24)17-7-9-18(10-8-17)23-21(25)19-14-27-12-11-26-19/h3-10,14H,2,11-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyHDQHMFWUJDIRFK-UHFFFAOYSA-N
XLogP3.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(thiophen-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954858
N-[4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954868
N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 46343949
N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954883
1-N-benzyl-4-N-(4-ethylphenyl)benzene-1,4-dicarboxamide
CID 109046714
4-N-(4-ethylphenyl)-1-N-[(4-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046969
N-[4-(cyclopropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954848
N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954955
N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554043
N-[(4-acetamidophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18154098
N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
CID 60918762
N-[(4-bromophenyl)methyl]-4-ethylbenzamide
CID 61400403

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954918) is N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is CCc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1.
What is the InChIKey of N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is HDQHMFWUJDIRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-2-15-3-5-16(6-4-15)13-22-20(24)17-7-9-18(10-8-17)23-21(25)19-14-27-12-11-26-19/h3-10,14H,2,11-13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).