2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone

C18H23N3O2S — CID 51073854

IUPAC2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCOc1cccc(-c2nc(CN(C)CC(=O)N3CCCC3)cs2)c1
InChIInChI=1S/C18H23N3O2S/c1-20(12-17(22)21-8-3-4-9-21)11-15-13-24-18(19-15)14-6-5-7-16(10-14)23-2/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3
InChIKeyVBQNXDWXESREJQ-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.87
Rot. Bonds6

About 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone

2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 51073854) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID51073854
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCOc1cccc(-c2nc(CN(C)CC(=O)N3CCCC3)cs2)c1
InChIInChI=1S/C18H23N3O2S/c1-20(12-17(22)21-8-3-4-9-21)11-15-13-24-18(19-15)14-6-5-7-16(10-14)23-2/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3
InChIKeyVBQNXDWXESREJQ-UHFFFAOYSA-N
XLogP2.87
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-morpholin-4-ylethanone
CID 8693106
4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 38132380
4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carbaldehyde
CID 110333190
4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 61442086
1-(3,4-difluorophenyl)-N-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine
CID 39985173
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119907156
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 110333425
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl cyclopropanecarboxylate
CID 71904980
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-piperidin-1-ylpropan-1-one
CID 110333427
N-benzyl-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylpropanamide
CID 110333198
methyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate
CID 56578814
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 9198496

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone (CID 51073854) is 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone is COc1cccc(-c2nc(CN(C)CC(=O)N3CCCC3)cs2)c1.
What is the InChIKey of 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is VBQNXDWXESREJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-20(12-17(22)21-8-3-4-9-21)11-15-13-24-18(19-15)14-6-5-7-16(10-14)23-2/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3.
What are the key properties of 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone?
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 345.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 51073854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).