N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide

C23H25ClN2O3S — CID 19194806

IUPACN-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
SMILESCCCCOc1ccc(-c2csc(NC(=O)C(C)Oc3ccc(Cl)cc3C)n2)cc1
InChIInChI=1S/C23H25ClN2O3S/c1-4-5-12-28-19-9-6-17(7-10-19)20-14-30-23(25-20)26-22(27)16(3)29-21-11-8-18(24)13-15(21)2/h6-11,13-14,16H,4-5,12H2,1-3H3,(H,25,26,27)
InChIKeyBRLGTLKEJFAJOA-UHFFFAOYSA-N
MW444.98 g/mol
LogP6.36
Rot. Bonds9

About N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide

N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide (PubChem CID 19194806) has the molecular formula C23H25ClN2O3S and a molecular weight of 444.98 g/mol. Its IUPAC name is N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
PubChem CID19194806
Molecular FormulaC23H25ClN2O3S
Molecular Weight444.98 g/mol
Exact Mass444.13
IUPAC NameN-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
SMILESCCCCOc1ccc(-c2csc(NC(=O)C(C)Oc3ccc(Cl)cc3C)n2)cc1
InChIInChI=1S/C23H25ClN2O3S/c1-4-5-12-28-19-9-6-17(7-10-19)20-14-30-23(25-20)26-22(27)16(3)29-21-11-8-18(24)13-15(21)2/h6-11,13-14,16H,4-5,12H2,1-3H3,(H,25,26,27)
InChIKeyBRLGTLKEJFAJOA-UHFFFAOYSA-N
XLogP6.36
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.98
LogP ≤ 56.36
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-phenyl-1,3-thiazol-2-yl)propanamide
CID 4192388
2-(4-chloro-2-methylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19194808
2-(4-chloro-2-methylphenoxy)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 18230517
2-(4-chloro-2-methylphenoxy)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19196879
2-(4-chloro-2-methylphenoxy)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19173202
(2R)-2-phenoxy-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 7920239
2-(4-chlorophenoxy)-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]propanamide
CID 4025035
2-(2,4-dichlorophenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2917163
2-(2,4-dichlorophenoxy)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]propanamide
CID 4547348
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methylphenoxy)propanamide
CID 19173213
ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 18287510
2-(4-chloro-2-methylphenoxy)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]acetamide
CID 4643294

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide?
The IUPAC name of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide (CID 19194806) is N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide.
What is the SMILES notation for N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide?
The canonical SMILES for N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide is CCCCOc1ccc(-c2csc(NC(=O)C(C)Oc3ccc(Cl)cc3C)n2)cc1.
What is the InChIKey of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide?
The InChIKey is BRLGTLKEJFAJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3S/c1-4-5-12-28-19-9-6-17(7-10-19)20-14-30-23(25-20)26-22(27)16(3)29-21-11-8-18(24)13-15(21)2/h6-11,13-14,16H,4-5,12H2,1-3H3,(H,25,26,27).
What are the key properties of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide?
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide has a molecular weight of 444.98 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide is sourced from PubChem (CID 19194806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).