(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride

C23H28Cl2N4O2S — CID 171708212

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC2(CC1)OCCc1sc(-c3ccccc3)cc12
InChIInChI=1S/C23H26N4O2S.2ClH/c24-19(12-17-14-25-15-26-17)22(28)27-9-7-23(8-10-27)18-13-21(16-4-2-1-3-5-16)30-20(18)6-11-29-23;;/h1-5,13-15,19H,6-12,24H2,(H,25,26);2*1H/t19-;;/m0../s1
InChIKeyAHSHWSLJRJHNDM-TXEPZDRESA-N
MW495.48 g/mol
LogP3.94
Rot. Bonds4

About (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride

(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride (PubChem CID 171708212) 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[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride
PubChem CID171708212
Molecular FormulaC23H28Cl2N4O2S
Molecular Weight495.48 g/mol
Exact Mass494.13
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC2(CC1)OCCc1sc(-c3ccccc3)cc12
InChIInChI=1S/C23H26N4O2S.2ClH/c24-19(12-17-14-25-15-26-17)22(28)27-9-7-23(8-10-27)18-13-21(16-4-2-1-3-5-16)30-20(18)6-11-29-23;;/h1-5,13-15,19H,6-12,24H2,(H,25,26);2*1H/t19-;;/m0../s1
InChIKeyAHSHWSLJRJHNDM-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

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Related Compounds

(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
(2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride
CID 171710739
(1-aminocyclopropyl)-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone
CID 170512831
(1-hydroxycyclopentyl)-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone
CID 170509649
[3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone
CID 170508387
(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 170510060
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570954
(2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
CID 165422793
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one
CID 163307972
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 169421529
(2S)-2-amino-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-(1H-imidazol-5-yl)propan-1-one;dihydrochloride
CID 171340028
6-[2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
CID 170508626

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride (CID 171708212) is (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride is Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC2(CC1)OCCc1sc(-c3ccccc3)cc12.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride?
The InChIKey is AHSHWSLJRJHNDM-TXEPZDRESA-N. The full InChI is InChI=1S/C23H26N4O2S.2ClH/c24-19(12-17-14-25-15-26-17)22(28)27-9-7-23(8-10-27)18-13-21(16-4-2-1-3-5-16)30-20(18)6-11-29-23;;/h1-5,13-15,19H,6-12,24H2,(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[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride?
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-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[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 171708212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).