1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C29H32N4O4S2 — CID 166633028

IUPAC1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4ccc(C#N)cc4)CC2)OCC3)nc1
InChIInChI=1S/C29H32N4O4S2/c1-3-39(35,36)25-9-8-24(31-19-25)18-32-28(34)26-16-23-10-15-37-29(27(23)38-26)11-13-33(14-12-29)20(2)22-6-4-21(17-30)5-7-22/h4-9,16,19-20H,3,10-15,18H2,1-2H3,(H,32,34)/t20-/m1/s1
InChIKeyDRILRODAQGTMBA-HXUWFJFHSA-N
MW564.73 g/mol
LogP4.36
Rot. Bonds7

About 1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 166633028) has the molecular formula C29H32N4O4S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound Name1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID166633028
Molecular FormulaC29H32N4O4S2
Molecular Weight564.73 g/mol
Exact Mass564.19
IUPAC Name1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4ccc(C#N)cc4)CC2)OCC3)nc1
InChIInChI=1S/C29H32N4O4S2/c1-3-39(35,36)25-9-8-24(31-19-25)18-32-28(34)26-16-23-10-15-37-29(27(23)38-26)11-13-33(14-12-29)20(2)22-6-4-21(17-30)5-7-22/h4-9,16,19-20H,3,10-15,18H2,1-2H3,(H,32,34)/t20-/m1/s1
InChIKeyDRILRODAQGTMBA-HXUWFJFHSA-N
XLogP4.36
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of 1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 166633028) is 1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for 1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for 1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4ccc(C#N)cc4)CC2)OCC3)nc1.
What is the InChIKey of 1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is DRILRODAQGTMBA-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H32N4O4S2/c1-3-39(35,36)25-9-8-24(31-19-25)18-32-28(34)26-16-23-10-15-37-29(27(23)38-26)11-13-33(14-12-29)20(2)22-6-4-21(17-30)5-7-22/h4-9,16,19-20H,3,10-15,18H2,1-2H3,(H,32,34)/t20-/m1/s1.
What are the key properties of 1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 564.73 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1R)-1-(4-cyanophenyl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 166633028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).