(5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one

C21H22ClN3O2S — CID 162441670

IUPAC(5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
SMILESCC1(C)C[C@]2(C=C(N)C1=O)CCN(C(=O)c1csc(-c3ccc(Cl)cc3)n1)C2
InChIInChI=1S/C21H22ClN3O2S/c1-20(2)11-21(9-15(23)17(20)26)7-8-25(12-21)19(27)16-10-28-18(24-16)13-3-5-14(22)6-4-13/h3-6,9-10H,7-8,11-12,23H2,1-2H3/t21-/m1/s1
InChIKeyIPUYCMPPFQUSIB-OAQYLSRUSA-N
MW415.95 g/mol
LogP4.14
Rot. Bonds2

About (5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one

(5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one (PubChem CID 162441670) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is (5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one.

Molecular Properties

Compound Name(5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
PubChem CID162441670
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name(5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
SMILESCC1(C)C[C@]2(C=C(N)C1=O)CCN(C(=O)c1csc(-c3ccc(Cl)cc3)n1)C2
InChIInChI=1S/C21H22ClN3O2S/c1-20(2)11-21(9-15(23)17(20)26)7-8-25(12-21)19(27)16-10-28-18(24-16)13-3-5-14(22)6-4-13/h3-6,9-10H,7-8,11-12,23H2,1-2H3/t21-/m1/s1
InChIKeyIPUYCMPPFQUSIB-OAQYLSRUSA-N
XLogP4.14
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-7-amino-2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
CID 166945918
(5R)-7-amino-2-(2,4-difluorobenzoyl)-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
CID 162442117
6-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174547
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 120809654
N-tert-butyl-2-[4-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide
CID 24547489
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 120819745
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 120819742
1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 45338261
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride
CID 119472822
[2-(4-methylphenyl)-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 17474442
3-fluoro-1-[2-(4-propoxyphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119259249
N-(2-aminoethyl)-1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide
CID 119481732

Frequently Asked Questions

What is the IUPAC name of (5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one?
The IUPAC name of (5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one (CID 162441670) is (5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one.
What is the SMILES notation for (5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one?
The canonical SMILES for (5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one is CC1(C)C[C@]2(C=C(N)C1=O)CCN(C(=O)c1csc(-c3ccc(Cl)cc3)n1)C2.
What is the InChIKey of (5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one?
The InChIKey is IPUYCMPPFQUSIB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-20(2)11-21(9-15(23)17(20)26)7-8-25(12-21)19(27)16-10-28-18(24-16)13-3-5-14(22)6-4-13/h3-6,9-10H,7-8,11-12,23H2,1-2H3/t21-/m1/s1.
What are the key properties of (5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one?
(5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one has a molecular weight of 415.95 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-amino-2-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one is sourced from PubChem (CID 162441670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).