2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide

C22H22ClN3O2S — CID 55811830

IUPAC2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C22H22ClN3O2S/c1-15-21(29-20(24-15)14-28-19-9-7-16(23)8-10-19)22(27)25-17-5-4-6-18(13-17)26-11-2-3-12-26/h4-10,13H,2-3,11-12,14H2,1H3,(H,25,27)
InChIKeyHICPAWVELDNNOC-UHFFFAOYSA-N
MW427.96 g/mol
LogP5.54
Rot. Bonds6

About 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide

2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 55811830) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID55811830
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C22H22ClN3O2S/c1-15-21(29-20(24-15)14-28-19-9-7-16(23)8-10-19)22(27)25-17-5-4-6-18(13-17)26-11-2-3-12-26/h4-10,13H,2-3,11-12,14H2,1H3,(H,25,27)
InChIKeyHICPAWVELDNNOC-UHFFFAOYSA-N
XLogP5.54
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(piperidine-1-carbonyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55892330
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 55817726
2-[(4-chlorophenoxy)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55448038
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 55480494
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxamide
CID 55762515
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide
CID 55652172
2-[(4-tert-butylphenoxy)methyl]-N-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 35270851
N-(3-chlorophenyl)-4-methyl-2-(piperidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387401
2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 35271114
2-[(4-chlorophenoxy)methyl]-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55797096
2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 16616389
N-(3,5-dimethylphenyl)-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 50753382

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide (CID 55811830) is 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide is Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1cccc(N2CCCC2)c1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is HICPAWVELDNNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-15-21(29-20(24-15)14-28-19-9-7-16(23)8-10-19)22(27)25-17-5-4-6-18(13-17)26-11-2-3-12-26/h4-10,13H,2-3,11-12,14H2,1H3,(H,25,27).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide?
2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55811830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).