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

C27H30F3N5O2S2 — CID 126702732

IUPACN-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCSc1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)nc1
InChIInChI=1S/C27H30F3N5O2S2/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/h4-5,12-14,16-17H,3,6-11,15H2,1-2H3,(H,32,36)
InChIKeyQSJBWJRVINZDSA-UHFFFAOYSA-N
MW577.70 g/mol
LogP5.62
Rot. Bonds7

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

N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 126702732) has the molecular formula C27H30F3N5O2S2 and a molecular weight of 577.70 g/mol. Its IUPAC name is N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID126702732
Molecular FormulaC27H30F3N5O2S2
Molecular Weight577.70 g/mol
Exact Mass577.18
IUPAC NameN-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCSc1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)nc1
InChIInChI=1S/C27H30F3N5O2S2/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/h4-5,12-14,16-17H,3,6-11,15H2,1-2H3,(H,32,36)
InChIKeyQSJBWJRVINZDSA-UHFFFAOYSA-N
XLogP5.62
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 126702732) is N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]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'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCSc1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)nc1.
What is the InChIKey of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is QSJBWJRVINZDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2S2/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/h4-5,12-14,16-17H,3,6-11,15H2,1-2H3,(H,32,36).
What are the key properties of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 577.70 g/mol, XLogP of 5.62, 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'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 126702732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).