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

C17H20N2O2S — CID 56820329

IUPAC[2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccc(CC2CCCN2C(=O)c2csc(C)n2)cc1
InChIInChI=1S/C17H20N2O2S/c1-12-18-16(11-22-12)17(20)19-9-3-4-14(19)10-13-5-7-15(21-2)8-6-13/h5-8,11,14H,3-4,9-10H2,1-2H3
InChIKeyKBUVQUVLJLPKBI-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.31
Rot. Bonds4

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

[2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 56820329) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID56820329
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name[2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccc(CC2CCCN2C(=O)c2csc(C)n2)cc1
InChIInChI=1S/C17H20N2O2S/c1-12-18-16(11-22-12)17(20)19-9-3-4-14(19)10-13-5-7-15(21-2)8-6-13/h5-8,11,14H,3-4,9-10H2,1-2H3
InChIKeyKBUVQUVLJLPKBI-UHFFFAOYSA-N
XLogP3.31
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 94620742
3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 65199299
(2-amino-1,3-thiazol-4-yl)-(2-benzylpyrrolidin-1-yl)methanone
CID 62786689
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone
CID 126839363
1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one
CID 79553449
(2-methyl-1,3-thiazol-4-yl)-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methanone
CID 70724327
(2R)-2-[(4-methoxyphenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxamide
CID 94031776
(2,4-difluoro-6-hydroxyphenyl)-[(2S)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 95165164
[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95328917
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95603369
[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95295711
[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 99876778

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 56820329) is [2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is COc1ccc(CC2CCCN2C(=O)c2csc(C)n2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is KBUVQUVLJLPKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12-18-16(11-22-12)17(20)19-9-3-4-14(19)10-13-5-7-15(21-2)8-6-13/h5-8,11,14H,3-4,9-10H2,1-2H3.
What are the key properties of [2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 316.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 56820329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).