[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone

C21H22N2O2S2 — CID 47036034

IUPAC[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
SMILESCc1ccc(OCc2nc(C)c(C(=O)N3CCCC3c3ccsc3)s2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-14-5-7-17(8-6-14)25-12-19-22-15(2)20(27-19)21(24)23-10-3-4-18(23)16-9-11-26-13-16/h5-9,11,13,18H,3-4,10,12H2,1-2H3
InChIKeyANWKPBCOWLMIBZ-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.38
Rot. Bonds5

About [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone

[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone (PubChem CID 47036034) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
PubChem CID47036034
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
SMILESCc1ccc(OCc2nc(C)c(C(=O)N3CCCC3c3ccsc3)s2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-14-5-7-17(8-6-14)25-12-19-22-15(2)20(27-19)21(24)23-10-3-4-18(23)16-9-11-26-13-16/h5-9,11,13,18H,3-4,10,12H2,1-2H3
InChIKeyANWKPBCOWLMIBZ-UHFFFAOYSA-N
XLogP5.38
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51949221
(2,4-dimethyl-1,3-thiazol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 86918269
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51947978
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 46421205
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651029
[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119648665
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119651028
N,N-dimethyl-2-[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetamide
CID 43045252
[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647717
(6-methyl-2-pyridinyl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948058
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanone
CID 24550779
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanone
CID 27846772

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone (CID 47036034) is [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone is Cc1ccc(OCc2nc(C)c(C(=O)N3CCCC3c3ccsc3)s2)cc1.
What is the InChIKey of [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is ANWKPBCOWLMIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-14-5-7-17(8-6-14)25-12-19-22-15(2)20(27-19)21(24)23-10-3-4-18(23)16-9-11-26-13-16/h5-9,11,13,18H,3-4,10,12H2,1-2H3.
What are the key properties of [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 398.55 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 47036034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).