N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

C26H33N3O5S2 — CID 169140245

About N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 169140245) has the molecular formula C26H33N3O5S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
• PubChem CID: 169140245
• Molecular Formula: C26H33N3O5S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.19
• IUPAC Name: N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
• SMILES: CCc1cc2c(s1)CCO[C@@]21CCN(CC2CC(NS(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)[C@@H](C)C1
• InChI: InChI=1S/C26H33N3O5S2/c1-3-19-12-21-24(35-19)6-9-33-26(21)7-8-29(16(2)14-26)15-17-10-18(11-17)28-36(31,32)20-4-5-22-23(13-20)34-25(30)27-22/h4-5,12-13,16-18,28H,3,6-11,14-15H2,1-2H3,(H,27,30)/t16-,17?,18?,26+/m0/s1
• InChIKey: PBDGPPVTTVXARZ-UVZHGNFQSA-N
• XLogP: 3.75
• TPSA: 104.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?

The IUPAC name of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (CID 169140245) is N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.

What is the SMILES notation for N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?

The canonical SMILES for N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is CCc1cc2c(s1)CCO[C@@]21CCN(CC2CC(NS(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)[C@@H](C)C1.

What is the InChIKey of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?

The InChIKey is PBDGPPVTTVXARZ-UVZHGNFQSA-N. The full InChI is InChI=1S/C26H33N3O5S2/c1-3-19-12-21-24(35-19)6-9-33-26(21)7-8-29(16(2)14-26)15-17-10-18(11-17)28-36(31,32)20-4-5-22-23(13-20)34-25(30)27-22/h4-5,12-13,16-18,28H,3,6-11,14-15H2,1-2H3,(H,27,30)/t16-,17?,18?,26+/m0/s1.

What are the key properties of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?

N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 531.70 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 169140245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).