N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

C21H26N4O3S — CID 20954877

About N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954877) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
• PubChem CID: 20954877
• Molecular Formula: C21H26N4O3S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.17
• IUPAC Name: N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
• SMILES: CCn1nc(C)c(CCNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)c1C
• InChI: InChI=1S/C21H26N4O3S/c1-4-25-15(3)18(14(2)24-25)9-10-22-20(26)16-5-7-17(8-6-16)23-21(27)19-13-29-12-11-28-19/h5-8,13H,4,9-12H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: ODOYKRWODJYFNW-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?

The IUPAC name of N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954877) is N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

What is the SMILES notation for N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?

The canonical SMILES for N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is CCn1nc(C)c(CCNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)c1C.

What is the InChIKey of N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?

The InChIKey is ODOYKRWODJYFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-4-25-15(3)18(14(2)24-25)9-10-22-20(26)16-5-7-17(8-6-16)23-21(27)19-13-29-12-11-28-19/h5-8,13H,4,9-12H2,1-3H3,(H,22,26)(H,23,27).

What are the key properties of N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?

N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).