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

C22H29N3OS — CID 16677625

IUPAC2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1nc(-c2ccccc2)c(CC(=O)N2CCCCC2CN2CCCC2)s1
InChIInChI=1S/C22H29N3OS/c1-17-23-22(18-9-3-2-4-10-18)20(27-17)15-21(26)25-14-6-5-11-19(25)16-24-12-7-8-13-24/h2-4,9-10,19H,5-8,11-16H2,1H3
InChIKeyZEBMPSTXPBBQFN-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.14
Rot. Bonds5

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

2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 16677625) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID16677625
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1nc(-c2ccccc2)c(CC(=O)N2CCCCC2CN2CCCC2)s1
InChIInChI=1S/C22H29N3OS/c1-17-23-22(18-9-3-2-4-10-18)20(27-17)15-21(26)25-14-6-5-11-19(25)16-24-12-7-8-13-24/h2-4,9-10,19H,5-8,11-16H2,1H3
InChIKeyZEBMPSTXPBBQFN-UHFFFAOYSA-N
XLogP4.14
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.14
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-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 92564191
2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 46955328
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-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617484
2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide
CID 16673772
2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 51499890
2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-N-(1-piperidin-1-ylbutan-2-yl)acetamide
CID 16674004
2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 51499509
1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 14810975
2-(4-hydroxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 14810985
2-(5-phenyltetrazol-2-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134813305

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (CID 16677625) is 2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is Cc1nc(-c2ccccc2)c(CC(=O)N2CCCCC2CN2CCCC2)s1.
What is the InChIKey of 2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is ZEBMPSTXPBBQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-17-23-22(18-9-3-2-4-10-18)20(27-17)15-21(26)25-14-6-5-11-19(25)16-24-12-7-8-13-24/h2-4,9-10,19H,5-8,11-16H2,1H3.
What are the key properties of 2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 383.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 16677625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).