N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C23H26N2O3S — CID 55615383

IUPACN-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2ccccc2SC2CCCC2)C1=O
InChIInChI=1S/C23H26N2O3S/c1-16-23(27)25(19-11-5-6-12-20(19)28-16)15-14-22(26)24-18-10-4-7-13-21(18)29-17-8-2-3-9-17/h4-7,10-13,16-17H,2-3,8-9,14-15H2,1H3,(H,24,26)
InChIKeyRLGAUYGTHJVDHU-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.86
Rot. Bonds6

About N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 55615383) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID55615383
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC NameN-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2ccccc2SC2CCCC2)C1=O
InChIInChI=1S/C23H26N2O3S/c1-16-23(27)25(19-11-5-6-12-20(19)28-16)15-14-22(26)24-18-10-4-7-13-21(18)29-17-8-2-3-9-17/h4-7,10-13,16-17H,2-3,8-9,14-15H2,1H3,(H,24,26)
InChIKeyRLGAUYGTHJVDHU-UHFFFAOYSA-N
XLogP4.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119618679
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46533170
N-(4-chloro-2-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265149
N-(2,6-diethylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17498460
N-(5-chloro-2-piperidin-1-ylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 16572641
N-(2-chloro-4-fluorophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46647482
N-(2,4-dimethoxyphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265045
N-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide
CID 16572656
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-oxopiperidin-3-yl)propanamide
CID 71935640
5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide
CID 42923680
4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 125149910

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 55615383) is N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC1Oc2ccccc2N(CCC(=O)Nc2ccccc2SC2CCCC2)C1=O.
What is the InChIKey of N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is RLGAUYGTHJVDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-16-23(27)25(19-11-5-6-12-20(19)28-16)15-14-22(26)24-18-10-4-7-13-21(18)29-17-8-2-3-9-17/h4-7,10-13,16-17H,2-3,8-9,14-15H2,1H3,(H,24,26).
What are the key properties of N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 410.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 55615383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).