2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide

C27H33ClN2O3S — CID 110171562

IUPAC2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCCCCCCOc1ccc(-c2csc(NC(=O)COc3ccc(Cl)cc3C)n2)cc1CC
InChIInChI=1S/C27H33ClN2O3S/c1-4-6-7-8-9-14-32-25-12-10-21(16-20(25)5-2)23-18-34-27(29-23)30-26(31)17-33-24-13-11-22(28)15-19(24)3/h10-13,15-16,18H,4-9,14,17H2,1-3H3,(H,29,30,31)
InChIKeyPXHZHLIYYJRXIW-UHFFFAOYSA-N
MW501.09 g/mol
LogP7.70
Rot. Bonds13

About 2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide

2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 110171562) has the molecular formula C27H33ClN2O3S and a molecular weight of 501.09 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID110171562
Molecular FormulaC27H33ClN2O3S
Molecular Weight501.09 g/mol
Exact Mass500.19
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCCCCCCOc1ccc(-c2csc(NC(=O)COc3ccc(Cl)cc3C)n2)cc1CC
InChIInChI=1S/C27H33ClN2O3S/c1-4-6-7-8-9-14-32-25-12-10-21(16-20(25)5-2)23-18-34-27(29-23)30-26(31)17-33-24-13-11-22(28)15-19(24)3/h10-13,15-16,18H,4-9,14,17H2,1-3H3,(H,29,30,31)
InChIKeyPXHZHLIYYJRXIW-UHFFFAOYSA-N
XLogP7.70
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.09
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19173202
2-(4-chloro-2-methylphenoxy)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]acetamide
CID 4643294
2-(4-chloro-2-methylphenoxy)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]acetamide
CID 4784997
2-(4-chloro-2-methylphenoxy)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19196879
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide
CID 3567605
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406701
methyl 2-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 38986380
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 19194806
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,5-dimethylphenoxy)acetamide
CID 19178813
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]decanamide
CID 4302943
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(2-chlorophenoxy)acetamide
CID 19196624
4-(2,4-dichlorophenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19183987

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 110171562) is 2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide is CCCCCCCOc1ccc(-c2csc(NC(=O)COc3ccc(Cl)cc3C)n2)cc1CC.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is PXHZHLIYYJRXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O3S/c1-4-6-7-8-9-14-32-25-12-10-21(16-20(25)5-2)23-18-34-27(29-23)30-26(31)17-33-24-13-11-22(28)15-19(24)3/h10-13,15-16,18H,4-9,14,17H2,1-3H3,(H,29,30,31).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide?
2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 501.09 g/mol, XLogP of 7.70, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[4-(3-ethyl-4-heptoxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 110171562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).