N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide

C21H19ClN2O2S — CID 25497262

About N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide

N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide (PubChem CID 25497262) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
• PubChem CID: 25497262
• Molecular Formula: C21H19ClN2O2S
• Molecular Weight: 398.92 g/mol
• Exact Mass: 398.09
• IUPAC Name: N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
• SMILES: Cc1oc(-c2ccccc2)nc1CC(=O)N[C@@H]1CCSc2ccc(Cl)cc21
• InChI: InChI=1S/C21H19ClN2O2S/c1-13-18(24-21(26-13)14-5-3-2-4-6-14)12-20(25)23-17-9-10-27-19-8-7-15(22)11-16(17)19/h2-8,11,17H,9-10,12H2,1H3,(H,23,25)/t17-/m1/s1
• InChIKey: ABAPBUCTGDMBHT-QGZVFWFLSA-N
• XLogP: 5.20
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.92
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide?

The IUPAC name of N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide (CID 25497262) is N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide.

What is the SMILES notation for N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide?

The canonical SMILES for N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide is Cc1oc(-c2ccccc2)nc1CC(=O)N[C@@H]1CCSc2ccc(Cl)cc21.

What is the InChIKey of N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide?

The InChIKey is ABAPBUCTGDMBHT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-13-18(24-21(26-13)14-5-3-2-4-6-14)12-20(25)23-17-9-10-27-19-8-7-15(22)11-16(17)19/h2-8,11,17H,9-10,12H2,1H3,(H,23,25)/t17-/m1/s1.

What are the key properties of N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide?

N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide has a molecular weight of 398.92 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide is sourced from PubChem (CID 25497262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).