[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone

C24H30N2O3S — CID 170504592

IUPAC[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
SMILESN[C@H]1CC[C@H](C(=O)N2CCC3(CC2)OCCc2cc(-c4ccccc4)sc23)C[C@@H]1O
InChIInChI=1S/C24H30N2O3S/c25-19-7-6-18(14-20(19)27)23(28)26-11-9-24(10-12-26)22-17(8-13-29-24)15-21(30-22)16-4-2-1-3-5-16/h1-5,15,18-20,27H,6-14,25H2/t18-,19-,20-/m0/s1
InChIKeyOOZUOVCQMVLSQJ-UFYCRDLUSA-N
MW426.58 g/mol
LogP3.29
Rot. Bonds2

About [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone

[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone (PubChem CID 170504592) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
PubChem CID170504592
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
SMILESN[C@H]1CC[C@H](C(=O)N2CCC3(CC2)OCCc2cc(-c4ccccc4)sc23)C[C@@H]1O
InChIInChI=1S/C24H30N2O3S/c25-19-7-6-18(14-20(19)27)23(28)26-11-9-24(10-12-26)22-17(8-13-29-24)15-21(30-22)16-4-2-1-3-5-16/h1-5,15,18-20,27H,6-14,25H2/t18-,19-,20-/m0/s1
InChIKeyOOZUOVCQMVLSQJ-UFYCRDLUSA-N
XLogP3.29
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone with MolForge

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Related Compounds

(3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170512368
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride
CID 171710143
(1,1-dioxothiolan-3-yl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170509082
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170512633
[(3S)-4-methylmorpholin-3-yl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170510703
1-[2-oxo-2-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethyl]piperidin-2-one
CID 170507477
(3-methyl-1,2-oxazol-5-yl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170511751
1-[3-oxo-3-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propyl]pyrrolidin-2-one
CID 170508089
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride
CID 171710121
cyclopropyl(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 127770868
oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170506293
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride
CID 163334679

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone?
The IUPAC name of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone (CID 170504592) is [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone is N[C@H]1CC[C@H](C(=O)N2CCC3(CC2)OCCc2cc(-c4ccccc4)sc23)C[C@@H]1O.
What is the InChIKey of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone?
The InChIKey is OOZUOVCQMVLSQJ-UFYCRDLUSA-N. The full InChI is InChI=1S/C24H30N2O3S/c25-19-7-6-18(14-20(19)27)23(28)26-11-9-24(10-12-26)22-17(8-13-29-24)15-21(30-22)16-4-2-1-3-5-16/h1-5,15,18-20,27H,6-14,25H2/t18-,19-,20-/m0/s1.
What are the key properties of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone?
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone has a molecular weight of 426.58 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 170504592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).