2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

C22H28ClN3OS — CID 92564191

IUPAC2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1nc(-c2ccc(Cl)cc2)c(CC(=O)N2CCCC[C@H]2CN2CCCC2)s1
InChIInChI=1S/C22H28ClN3OS/c1-16-24-22(17-7-9-18(23)10-8-17)20(28-16)14-21(27)26-13-3-2-6-19(26)15-25-11-4-5-12-25/h7-10,19H,2-6,11-15H2,1H3/t19-/m0/s1
InChIKeyBONXSYKNIMUHOA-IBGZPJMESA-N
MW418.01 g/mol
LogP4.79
Rot. Bonds5

About 2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 92564191) has the molecular formula C22H28ClN3OS and a molecular weight of 418.01 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID92564191
Molecular FormulaC22H28ClN3OS
Molecular Weight418.01 g/mol
Exact Mass417.16
IUPAC Name2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1nc(-c2ccc(Cl)cc2)c(CC(=O)N2CCCC[C@H]2CN2CCCC2)s1
InChIInChI=1S/C22H28ClN3OS/c1-16-24-22(17-7-9-18(23)10-8-17)20(28-16)14-21(27)26-13-3-2-6-19(26)15-25-11-4-5-12-25/h7-10,19H,2-6,11-15H2,1H3/t19-/m0/s1
InChIKeyBONXSYKNIMUHOA-IBGZPJMESA-N
XLogP4.79
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.01
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 46955328
2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 16677625
2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 51504669
2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671618
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
1-(3-hydroxypiperidin-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 110881980
[1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 135186111
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
2-(4-hydroxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 14810985
ethyl (3R)-1-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]piperidine-3-carboxylate
CID 29436154
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 51505154
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (CID 92564191) is 2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is Cc1nc(-c2ccc(Cl)cc2)c(CC(=O)N2CCCC[C@H]2CN2CCCC2)s1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is BONXSYKNIMUHOA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28ClN3OS/c1-16-24-22(17-7-9-18(23)10-8-17)20(28-16)14-21(27)26-13-3-2-6-19(26)15-25-11-4-5-12-25/h7-10,19H,2-6,11-15H2,1H3/t19-/m0/s1.
What are the key properties of 2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 418.01 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 92564191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).