[(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone

C21H26N4O2S — CID 28954635

IUPAC[(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCC2(CC1)c1ccccc1[C@@H](N1CCSCC1)[C@@H]2O
InChIInChI=1S/C21H26N4O2S/c26-19-18(24-11-13-28-14-12-24)15-3-1-2-4-16(15)21(19)6-9-25(10-7-21)20(27)17-5-8-22-23-17/h1-5,8,18-19,26H,6-7,9-14H2,(H,22,23)/t18-,19+/m1/s1
InChIKeyWHRDBAQQDHDGOJ-MOPGFXCFSA-N
MW398.53 g/mol
LogP2.05
Rot. Bonds2

About [(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone

[(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 28954635) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is [(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID28954635
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name[(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCC2(CC1)c1ccccc1[C@@H](N1CCSCC1)[C@@H]2O
InChIInChI=1S/C21H26N4O2S/c26-19-18(24-11-13-28-14-12-24)15-3-1-2-4-16(15)21(19)6-9-25(10-7-21)20(27)17-5-8-22-23-17/h1-5,8,18-19,26H,6-7,9-14H2,(H,22,23)/t18-,19+/m1/s1
InChIKeyWHRDBAQQDHDGOJ-MOPGFXCFSA-N
XLogP2.05
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone (CID 28954635) is [(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CCC2(CC1)c1ccccc1[C@@H](N1CCSCC1)[C@@H]2O.
What is the InChIKey of [(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is WHRDBAQQDHDGOJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H26N4O2S/c26-19-18(24-11-13-28-14-12-24)15-3-1-2-4-16(15)21(19)6-9-25(10-7-21)20(27)17-5-8-22-23-17/h1-5,8,18-19,26H,6-7,9-14H2,(H,22,23)/t18-,19+/m1/s1.
What are the key properties of [(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone?
[(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 398.53 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-hydroxy-1-thiomorpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 28954635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).