(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C30H32FN5O5S2 — CID 142419345

IUPAC(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4ccc(-c5ncon5)cc4F)CC2)O[C@@H](C)C3)nc1
InChIInChI=1S/C30H32FN5O5S2/c1-3-43(38,39)24-7-6-23(32-16-24)15-33-29(37)26-14-22-12-19(2)41-30(27(22)42-26)8-10-36(11-9-30)17-21-5-4-20(13-25(21)31)28-34-18-40-35-28/h4-7,13-14,16,18-19H,3,8-12,15,17H2,1-2H3,(H,33,37)/t19-/m0/s1
InChIKeyYQJLDSWVPCDWCR-IBGZPJMESA-N
MW625.75 g/mol
LogP4.51
Rot. Bonds8

About (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 142419345) has the molecular formula C30H32FN5O5S2 and a molecular weight of 625.75 g/mol. Its IUPAC name is (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID142419345
Molecular FormulaC30H32FN5O5S2
Molecular Weight625.75 g/mol
Exact Mass625.18
IUPAC Name(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4ccc(-c5ncon5)cc4F)CC2)O[C@@H](C)C3)nc1
InChIInChI=1S/C30H32FN5O5S2/c1-3-43(38,39)24-7-6-23(32-16-24)15-33-29(37)26-14-22-12-19(2)41-30(27(22)42-26)8-10-36(11-9-30)17-21-5-4-20(13-25(21)31)28-34-18-40-35-28/h4-7,13-14,16,18-19H,3,8-12,15,17H2,1-2H3,(H,33,37)/t19-/m0/s1
InChIKeyYQJLDSWVPCDWCR-IBGZPJMESA-N
XLogP4.51
TPSA127.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.75
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 142419345) is (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4ccc(-c5ncon5)cc4F)CC2)O[C@@H](C)C3)nc1.
What is the InChIKey of (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is YQJLDSWVPCDWCR-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32FN5O5S2/c1-3-43(38,39)24-7-6-23(32-16-24)15-33-29(37)26-14-22-12-19(2)41-30(27(22)42-26)8-10-36(11-9-30)17-21-5-4-20(13-25(21)31)28-34-18-40-35-28/h4-7,13-14,16,18-19H,3,8-12,15,17H2,1-2H3,(H,33,37)/t19-/m0/s1.
What are the key properties of (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 625.75 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1'-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 142419345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).