(2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide

C19H19ClN2O4S — CID 8883807

IUPAC(2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)Sc2nc3ccc(Cl)cc3o2)cc1OC
InChIInChI=1S/C19H19ClN2O4S/c1-11(27-19-22-14-6-5-13(20)9-16(14)26-19)18(23)21-10-12-4-7-15(24-2)17(8-12)25-3/h4-9,11H,10H2,1-3H3,(H,21,23)/t11-/m1/s1
InChIKeyFCIIIUCDGDWFNP-LLVKDONJSA-N
MW406.89 g/mol
LogP4.30
Rot. Bonds7

About (2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide

(2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 8883807) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is (2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID8883807
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name(2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)Sc2nc3ccc(Cl)cc3o2)cc1OC
InChIInChI=1S/C19H19ClN2O4S/c1-11(27-19-22-14-6-5-13(20)9-16(14)26-19)18(23)21-10-12-4-7-15(24-2)17(8-12)25-3/h4-9,11H,10H2,1-3H3,(H,21,23)/t11-/m1/s1
InChIKeyFCIIIUCDGDWFNP-LLVKDONJSA-N
XLogP4.30
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 51233925
(2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 8883931
(2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 7963456
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735148
(2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 8883943
2-(4-chlorophenyl)sulfanyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propanamide
CID 55669732
2-(3,4-dimethoxyphenyl)-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]acetamide
CID 110794633
(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 8883729
5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 9269145
2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 17435752
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 51333903
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8617140

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 8883807) is (2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)[C@@H](C)Sc2nc3ccc(Cl)cc3o2)cc1OC.
What is the InChIKey of (2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is FCIIIUCDGDWFNP-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-11(27-19-22-14-6-5-13(20)9-16(14)26-19)18(23)21-10-12-4-7-15(24-2)17(8-12)25-3/h4-9,11H,10H2,1-3H3,(H,21,23)/t11-/m1/s1.
What are the key properties of (2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
(2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 406.89 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 8883807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).