(3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide

C19H18BrN3O3S2 — CID 41406312

IUPAC(3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
SMILESCOc1ccc(-c2csc(NC(=O)C[C@@H](NC(C)=O)c3cccs3)n2)cc1Br
InChIInChI=1S/C19H18BrN3O3S2/c1-11(24)21-14(17-4-3-7-27-17)9-18(25)23-19-22-15(10-28-19)12-5-6-16(26-2)13(20)8-12/h3-8,10,14H,9H2,1-2H3,(H,21,24)(H,22,23,25)/t14-/m1/s1
InChIKeyCHHOFKUZYFFVMR-CQSZACIVSA-N
MW480.41 g/mol
LogP4.85
Rot. Bonds7

About (3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide

(3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide (PubChem CID 41406312) has the molecular formula C19H18BrN3O3S2 and a molecular weight of 480.41 g/mol. Its IUPAC name is (3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
PubChem CID41406312
Molecular FormulaC19H18BrN3O3S2
Molecular Weight480.41 g/mol
Exact Mass479.00
IUPAC Name(3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
SMILESCOc1ccc(-c2csc(NC(=O)C[C@@H](NC(C)=O)c3cccs3)n2)cc1Br
InChIInChI=1S/C19H18BrN3O3S2/c1-11(24)21-14(17-4-3-7-27-17)9-18(25)23-19-22-15(10-28-19)12-5-6-16(26-2)13(20)8-12/h3-8,10,14H,9H2,1-2H3,(H,21,24)(H,22,23,25)/t14-/m1/s1
InChIKeyCHHOFKUZYFFVMR-CQSZACIVSA-N
XLogP4.85
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-acetamido-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 55487188
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 1391807
3-acetamido-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 24686062
3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 55493747
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide
CID 5230077
3-acetamido-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 55655642
3-acetamido-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 43038764
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 43077790
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 1395837
3-acetamido-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpropanamide
CID 47017517
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 16549914
1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 116966426

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide?
The IUPAC name of (3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide (CID 41406312) is (3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide is COc1ccc(-c2csc(NC(=O)C[C@@H](NC(C)=O)c3cccs3)n2)cc1Br.
What is the InChIKey of (3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide?
The InChIKey is CHHOFKUZYFFVMR-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18BrN3O3S2/c1-11(24)21-14(17-4-3-7-27-17)9-18(25)23-19-22-15(10-28-19)12-5-6-16(26-2)13(20)8-12/h3-8,10,14H,9H2,1-2H3,(H,21,24)(H,22,23,25)/t14-/m1/s1.
What are the key properties of (3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide?
(3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide has a molecular weight of 480.41 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 41406312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).