[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride

C21H30Cl2N4O2S — CID 154919203

IUPAC[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride
SMILESCN1CCOC2(CCN(C(=O)c3csc([C@@H](N)Cc4ccccc4)n3)CC2)C1.Cl.Cl
InChIInChI=1S/C21H28N4O2S.2ClH/c1-24-11-12-27-21(15-24)7-9-25(10-8-21)20(26)18-14-28-19(23-18)17(22)13-16-5-3-2-4-6-16;;/h2-6,14,17H,7-13,15,22H2,1H3;2*1H/t17-;;/m0../s1
InChIKeyOXPZKRGBTOLSSY-RMRYJAPISA-N
MW473.47 g/mol
LogP3.17
Rot. Bonds4

About [2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride

[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride (PubChem CID 154919203) has the molecular formula C21H30Cl2N4O2S and a molecular weight of 473.47 g/mol. Its IUPAC name is [2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride
PubChem CID154919203
Molecular FormulaC21H30Cl2N4O2S
Molecular Weight473.47 g/mol
Exact Mass472.15
IUPAC Name[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride
SMILESCN1CCOC2(CCN(C(=O)c3csc([C@@H](N)Cc4ccccc4)n3)CC2)C1.Cl.Cl
InChIInChI=1S/C21H28N4O2S.2ClH/c1-24-11-12-27-21(15-24)7-9-25(10-8-21)20(26)18-14-28-19(23-18)17(22)13-16-5-3-2-4-6-16;;/h2-6,14,17H,7-13,15,22H2,1H3;2*1H/t17-;;/m0../s1
InChIKeyOXPZKRGBTOLSSY-RMRYJAPISA-N
XLogP3.17
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride with MolForge

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Related Compounds

[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 3813109
1-[9-(2-amino-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethanone
CID 95043300
(2-methyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131935308
[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 3857878
[9-[2-(5-ethylthiophen-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 123744249
(2-methyl-1,3-thiazol-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131688995
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 110694234
(3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 162631078
2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-phenylpropan-1-one
CID 162629771
(2S)-2-amino-1-(2,2-dimethylmorpholin-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119294272
1-[(6R)-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-2-phenylethanone
CID 97449072
1-(2-benzyl-1,3-thiazole-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 56919195

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride?
The IUPAC name of [2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride (CID 154919203) is [2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride.
What is the SMILES notation for [2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride?
The canonical SMILES for [2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride is CN1CCOC2(CCN(C(=O)c3csc([C@@H](N)Cc4ccccc4)n3)CC2)C1.Cl.Cl.
What is the InChIKey of [2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride?
The InChIKey is OXPZKRGBTOLSSY-RMRYJAPISA-N. The full InChI is InChI=1S/C21H28N4O2S.2ClH/c1-24-11-12-27-21(15-24)7-9-25(10-8-21)20(26)18-14-28-19(23-18)17(22)13-16-5-3-2-4-6-16;;/h2-6,14,17H,7-13,15,22H2,1H3;2*1H/t17-;;/m0../s1.
What are the key properties of [2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride?
[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride has a molecular weight of 473.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride is sourced from PubChem (CID 154919203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).