[(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol

C27H32F3N5O2S2 — CID 146214171

IUPAC[(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol
SMILESCCSc1ccc(CNC(O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)nc1
InChIInChI=1S/C27H32F3N5O2S2/c1-3-38-21-5-4-20(31-16-21)15-32-24(36)22-12-18-6-11-37-26(23(18)39-22)7-9-35(10-8-26)17(2)19-13-33-25(34-14-19)27(28,29)30/h4-5,12-14,16-17,24,32,36H,3,6-11,15H2,1-2H3
InChIKeySHSZXZIRRZOPFO-UHFFFAOYSA-N
MW579.71 g/mol
LogP5.47
Rot. Bonds8

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

[(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol (PubChem CID 146214171) has the molecular formula C27H32F3N5O2S2 and a molecular weight of 579.71 g/mol. Its IUPAC name is [(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol.

Molecular Properties

Compound Name[(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol
PubChem CID146214171
Molecular FormulaC27H32F3N5O2S2
Molecular Weight579.71 g/mol
Exact Mass579.19
IUPAC Name[(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol
SMILESCCSc1ccc(CNC(O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)nc1
InChIInChI=1S/C27H32F3N5O2S2/c1-3-38-21-5-4-20(31-16-21)15-32-24(36)22-12-18-6-11-37-26(23(18)39-22)7-9-35(10-8-26)17(2)19-13-33-25(34-14-19)27(28,29)30/h4-5,12-14,16-17,24,32,36H,3,6-11,15H2,1-2H3
InChIKeySHSZXZIRRZOPFO-UHFFFAOYSA-N
XLogP5.47
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol?
The IUPAC name of [(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol (CID 146214171) is [(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol.
What is the SMILES notation for [(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol?
The canonical SMILES for [(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol is CCSc1ccc(CNC(O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)nc1.
What is the InChIKey of [(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol?
The InChIKey is SHSZXZIRRZOPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O2S2/c1-3-38-21-5-4-20(31-16-21)15-32-24(36)22-12-18-6-11-37-26(23(18)39-22)7-9-35(10-8-26)17(2)19-13-33-25(34-14-19)27(28,29)30/h4-5,12-14,16-17,24,32,36H,3,6-11,15H2,1-2H3.
What are the key properties of [(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol?
[(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol has a molecular weight of 579.71 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-ethylsulfanyl-2-pyridinyl)methylamino]-[1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol is sourced from PubChem (CID 146214171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).