N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide

C25H33N7O2S — CID 169140391

About N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide

N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide (PubChem CID 169140391) has the molecular formula C25H33N7O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide
• PubChem CID: 169140391
• Molecular Formula: C25H33N7O2S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.24
• IUPAC Name: N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide
• SMILES: CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(CCNC(=O)c3cnc(C)cn3)nn2)[C@@H](C)C1
• InChI: InChI=1S/C25H33N7O2S/c1-4-20-11-21-23(35-20)5-10-34-25(21)6-8-31(18(3)12-25)15-19-16-32(30-29-19)9-7-26-24(33)22-14-27-17(2)13-28-22/h11,13-14,16,18H,4-10,12,15H2,1-3H3,(H,26,33)/t18-,25+/m0/s1
• InChIKey: TXNGVEXKMJGRRU-AVRWGWEMSA-N
• XLogP: 2.88
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide?

The IUPAC name of N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide (CID 169140391) is N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide is CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(CCNC(=O)c3cnc(C)cn3)nn2)[C@@H](C)C1.

What is the InChIKey of N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide?

The InChIKey is TXNGVEXKMJGRRU-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H33N7O2S/c1-4-20-11-21-23(35-20)5-10-34-25(21)6-8-31(18(3)12-25)15-19-16-32(30-29-19)9-7-26-24(33)22-14-27-17(2)13-28-22/h11,13-14,16,18H,4-10,12,15H2,1-3H3,(H,26,33)/t18-,25+/m0/s1.

What are the key properties of N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide?

N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 169140391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).