6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide

C16H20N2O3S — CID 22553945

IUPAC6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C(=O)NC(C)C)c2)SCCO1
InChIInChI=1S/C16H20N2O3S/c1-10(2)17-15(19)12-5-4-6-13(9-12)18-16(20)14-11(3)21-7-8-22-14/h4-6,9-10H,7-8H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyKUUQGAKYTAFPMO-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.76
Rot. Bonds4

About 6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide

6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22553945) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22553945
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C(=O)NC(C)C)c2)SCCO1
InChIInChI=1S/C16H20N2O3S/c1-10(2)17-15(19)12-5-4-6-13(9-12)18-16(20)14-11(3)21-7-8-22-14/h4-6,9-10H,7-8H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyKUUQGAKYTAFPMO-UHFFFAOYSA-N
XLogP2.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of 6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22553945) is 6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for 6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for 6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2cccc(C(=O)NC(C)C)c2)SCCO1.
What is the InChIKey of 6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is KUUQGAKYTAFPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-10(2)17-15(19)12-5-4-6-13(9-12)18-16(20)14-11(3)21-7-8-22-14/h4-6,9-10H,7-8H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of 6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 320.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22553945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).