2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide

C21H16ClN3O2S2 — CID 55817726

IUPAC2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1cccc(-c2nccs2)c1
InChIInChI=1S/C21H16ClN3O2S2/c1-13-19(29-18(24-13)12-27-17-7-5-15(22)6-8-17)20(26)25-16-4-2-3-14(11-16)21-23-9-10-28-21/h2-11H,12H2,1H3,(H,25,26)
InChIKeyCKMLKEQTOADMNQ-UHFFFAOYSA-N
MW441.97 g/mol
LogP6.06
Rot. Bonds6

About 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide

2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 55817726) has the molecular formula C21H16ClN3O2S2 and a molecular weight of 441.97 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID55817726
Molecular FormulaC21H16ClN3O2S2
Molecular Weight441.97 g/mol
Exact Mass441.04
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1cccc(-c2nccs2)c1
InChIInChI=1S/C21H16ClN3O2S2/c1-13-19(29-18(24-13)12-27-17-7-5-15(22)6-8-17)20(26)25-16-4-2-3-14(11-16)21-23-9-10-28-21/h2-11H,12H2,1H3,(H,25,26)
InChIKeyCKMLKEQTOADMNQ-UHFFFAOYSA-N
XLogP6.06
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.97
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4-methyl-N-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide
CID 55811830
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(piperidine-1-carbonyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55892330
2-[(4-tert-butylphenoxy)methyl]-N-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 35270851
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
N-(4-methoxyphenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935560
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxamide
CID 55762515
4-(pyridin-2-ylmethoxy)-N-[3-(1,3-thiazol-2-yl)phenyl]benzamide
CID 67379971
N-(3-bromophenyl)-4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 46741122
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55546254

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide (CID 55817726) is 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide is Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1cccc(-c2nccs2)c1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is CKMLKEQTOADMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S2/c1-13-19(29-18(24-13)12-27-17-7-5-15(22)6-8-17)20(26)25-16-4-2-3-14(11-16)21-23-9-10-28-21/h2-11H,12H2,1H3,(H,25,26).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide?
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 441.97 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55817726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).