N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C21H21FN2O3S — CID 24529668

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NC2CCSc3ccc(F)cc32)C1=O
InChIInChI=1S/C21H21FN2O3S/c1-13-21(26)24(17-4-2-3-5-18(17)27-13)10-8-20(25)23-16-9-11-28-19-7-6-14(22)12-15(16)19/h2-7,12-13,16H,8-11H2,1H3,(H,23,25)
InChIKeyHNRAVQBHSSMNMC-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.68
Rot. Bonds4

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 24529668) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID24529668
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NC2CCSc3ccc(F)cc32)C1=O
InChIInChI=1S/C21H21FN2O3S/c1-13-21(26)24(17-4-2-3-5-18(17)27-13)10-8-20(25)23-16-9-11-28-19-7-6-14(22)12-15(16)19/h2-7,12-13,16H,8-11H2,1H3,(H,23,25)
InChIKeyHNRAVQBHSSMNMC-UHFFFAOYSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-oxopiperidin-3-yl)propanamide
CID 71935640
N-(2-chloro-4-fluorophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46647482
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468672
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468671
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42883991
4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 125149910
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide
CID 54924628
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 51247447
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 24643566
N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17417612
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 60837944
3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide
CID 95596856

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 24529668) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC1Oc2ccccc2N(CCC(=O)NC2CCSc3ccc(F)cc32)C1=O.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is HNRAVQBHSSMNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-13-21(26)24(17-4-2-3-5-18(17)27-13)10-8-20(25)23-16-9-11-28-19-7-6-14(22)12-15(16)19/h2-7,12-13,16H,8-11H2,1H3,(H,23,25).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 400.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 24529668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).