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

C27H33F3N4O2S3 — CID 142419371

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

1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde (PubChem CID 142419371) has the molecular formula C27H33F3N4O2S3 and a molecular weight of 598.78 g/mol. Its IUPAC name is 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde.

Molecular Properties

• Compound Name: 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde
• PubChem CID: 142419371
• Molecular Formula: C27H33F3N4O2S3
• Molecular Weight: 598.78 g/mol
• Exact Mass: 598.17
• IUPAC Name: 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde
• SMILES: CC1Cc2cc(C=O)sc2C2(CCN(Cc3cnc(C(F)(F)F)s3)CC2)O1.CCSc1ccc(CNC)nc1
• InChI: InChI=1S/C18H19F3N2O2S2.C9H14N2S/c1-11-6-12-7-13(10-24)26-15(12)17(25-11)2-4-23(5-3-17)9-14-8-22-16(27-14)18(19,20)21;1-3-12-9-5-4-8(6-10-2)11-7-9/h7-8,10-11H,2-6,9H2,1H3;4-5,7,10H,3,6H2,1-2H3
• InChIKey: AGYSQYYOUHXRKG-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.78
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde (CID 142419371) is 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde.

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

The canonical SMILES for 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde is CC1Cc2cc(C=O)sc2C2(CCN(Cc3cnc(C(F)(F)F)s3)CC2)O1.CCSc1ccc(CNC)nc1.

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

The InChIKey is AGYSQYYOUHXRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S2.C9H14N2S/c1-11-6-12-7-13(10-24)26-15(12)17(25-11)2-4-23(5-3-17)9-14-8-22-16(27-14)18(19,20)21;1-3-12-9-5-4-8(6-10-2)11-7-9/h7-8,10-11H,2-6,9H2,1H3;4-5,7,10H,3,6H2,1-2H3.

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

1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde has a molecular weight of 598.78 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde is sourced from PubChem (CID 142419371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).