N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide

C18H18BrN3O2S2 — CID 43077790

IUPACN-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
SMILESCOc1ccc(-c2csc(NC(=O)Cc3csc(C(C)C)n3)n2)cc1Br
InChIInChI=1S/C18H18BrN3O2S2/c1-10(2)17-20-12(8-25-17)7-16(23)22-18-21-14(9-26-18)11-4-5-15(24-3)13(19)6-11/h4-6,8-10H,7H2,1-3H3,(H,21,22,23)
InChIKeyMBQPKGVRJNEWOU-UHFFFAOYSA-N
MW452.40 g/mol
LogP5.34
Rot. Bonds6

About N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide

N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide (PubChem CID 43077790) has the molecular formula C18H18BrN3O2S2 and a molecular weight of 452.40 g/mol. Its IUPAC name is N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
PubChem CID43077790
Molecular FormulaC18H18BrN3O2S2
Molecular Weight452.40 g/mol
Exact Mass451.00
IUPAC NameN-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
SMILESCOc1ccc(-c2csc(NC(=O)Cc3csc(C(C)C)n3)n2)cc1Br
InChIInChI=1S/C18H18BrN3O2S2/c1-10(2)17-20-12(8-25-17)7-16(23)22-18-21-14(9-26-18)11-4-5-15(24-3)13(19)6-11/h4-6,8-10H,7H2,1-3H3,(H,21,22,23)
InChIKeyMBQPKGVRJNEWOU-UHFFFAOYSA-N
XLogP5.34
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 1391807
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 24505903
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide
CID 5230077
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 1395837
(3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 41406312
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 98384975
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 46674241
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 16549914
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-dichlorobenzamide
CID 2066122
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 42994615
N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 24657607
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 5093643

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide (CID 43077790) is N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide is COc1ccc(-c2csc(NC(=O)Cc3csc(C(C)C)n3)n2)cc1Br.
What is the InChIKey of N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide?
The InChIKey is MBQPKGVRJNEWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S2/c1-10(2)17-20-12(8-25-17)7-16(23)22-18-21-14(9-26-18)11-4-5-15(24-3)13(19)6-11/h4-6,8-10H,7H2,1-3H3,(H,21,22,23).
What are the key properties of N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide?
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide has a molecular weight of 452.40 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 43077790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).