N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C26H28F3N5O2S2 — CID 126702762

About N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 126702762) has the molecular formula C26H28F3N5O2S2 and a molecular weight of 563.67 g/mol. Its IUPAC name is N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
• PubChem CID: 126702762
• Molecular Formula: C26H28F3N5O2S2
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.16
• IUPAC Name: N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
• SMILES: CCSc1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4cnc(C(F)(F)F)nc4)CC2)OCC3)nc1
• InChI: InChI=1S/C26H28F3N5O2S2/c1-2-37-20-4-3-19(30-15-20)14-31-23(35)21-11-18-5-10-36-25(22(18)38-21)6-8-34(9-7-25)16-17-12-32-24(33-13-17)26(27,28)29/h3-4,11-13,15H,2,5-10,14,16H2,1H3,(H,31,35)
• InChIKey: WFCQPWNTXVBMAV-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?

The IUPAC name of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 126702762) is N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

What is the SMILES notation for N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?

The canonical SMILES for N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCSc1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4cnc(C(F)(F)F)nc4)CC2)OCC3)nc1.

What is the InChIKey of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?

The InChIKey is WFCQPWNTXVBMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2S2/c1-2-37-20-4-3-19(30-15-20)14-31-23(35)21-11-18-5-10-36-25(22(18)38-21)6-8-34(9-7-25)16-17-12-32-24(33-13-17)26(27,28)29/h3-4,11-13,15H,2,5-10,14,16H2,1H3,(H,31,35).

What are the key properties of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?

N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 563.67 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 126702762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).