(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

C23H28Cl2N4O2S — CID 171710121

IUPAC(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
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC2(CC1)OCCc1cc(-c3ccccc3)sc12
InChIInChI=1S/C23H26N4O2S.2ClH/c24-19(13-18-14-25-15-26-18)22(28)27-9-7-23(8-10-27)21-17(6-11-29-23)12-20(30-21)16-4-2-1-3-5-16;;/h1-5,12,14-15,19H,6-11,13,24H2,(H,25,26);2*1H/t19-;;/m0../s1
InChIKeyRLKPRNJAJOVONR-TXEPZDRESA-N
MW495.48 g/mol
LogP3.94
Rot. Bonds4

About (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

(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 (PubChem CID 171710121) has the molecular formula C23H28Cl2N4O2S and a molecular weight of 495.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171710121
Molecular FormulaC23H28Cl2N4O2S
Molecular Weight495.48 g/mol
Exact Mass494.13
IUPAC Name(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
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC2(CC1)OCCc1cc(-c3ccccc3)sc12
InChIInChI=1S/C23H26N4O2S.2ClH/c24-19(13-18-14-25-15-26-18)22(28)27-9-7-23(8-10-27)21-17(6-11-29-23)12-20(30-21)16-4-2-1-3-5-16;;/h1-5,12,14-15,19H,6-11,13,24H2,(H,25,26);2*1H/t19-;;/m0../s1
InChIKeyRLKPRNJAJOVONR-TXEPZDRESA-N
XLogP3.94
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC2(CC1)OCCc1cc(-c3ccccc3)sc12.
What is the InChIKey of (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?
The InChIKey is RLKPRNJAJOVONR-TXEPZDRESA-N. The full InChI is InChI=1S/C23H26N4O2S.2ClH/c24-19(13-18-14-25-15-26-18)22(28)27-9-7-23(8-10-27)21-17(6-11-29-23)12-20(30-21)16-4-2-1-3-5-16;;/h1-5,12,14-15,19H,6-11,13,24H2,(H,25,26);2*1H/t19-;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 495.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171710121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).