3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide

C20H16Cl2N2O2S — CID 39547134

IUPAC3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C20H16Cl2N2O2S/c1-11-17(19(24-26-11)18-13(21)6-4-7-14(18)22)20(25)23-15-9-10-27-16-8-3-2-5-12(15)16/h2-8,15H,9-10H2,1H3,(H,23,25)/t15-/m1/s1
InChIKeyPVOVSEUXUVJYEF-OAHLLOKOSA-N
MW419.33 g/mol
LogP5.92
Rot. Bonds3

About 3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 39547134) has the molecular formula C20H16Cl2N2O2S and a molecular weight of 419.33 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID39547134
Molecular FormulaC20H16Cl2N2O2S
Molecular Weight419.33 g/mol
Exact Mass418.03
IUPAC Name3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C20H16Cl2N2O2S/c1-11-17(19(24-26-11)18-13(21)6-4-7-14(18)22)20(25)23-15-9-10-27-16-8-3-2-5-12(15)16/h2-8,15H,9-10H2,1H3,(H,23,25)/t15-/m1/s1
InChIKeyPVOVSEUXUVJYEF-OAHLLOKOSA-N
XLogP5.92
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 39547134) is 3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1CCSc2ccccc21.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is PVOVSEUXUVJYEF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2S/c1-11-17(19(24-26-11)18-13(21)6-4-7-14(18)22)20(25)23-15-9-10-27-16-8-3-2-5-12(15)16/h2-8,15H,9-10H2,1H3,(H,23,25)/t15-/m1/s1.
What are the key properties of 3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 419.33 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 39547134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).