N-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide

C22H24BrN4O2S+ — CID 6986150

IUPACN-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide
SMILESCOc1cccc(-c2csc(N3CC[NH+](CC(=O)Nc4ccc(Br)cc4)CC3)n2)c1
InChIInChI=1S/C22H23BrN4O2S/c1-29-19-4-2-3-16(13-19)20-15-30-22(25-20)27-11-9-26(10-12-27)14-21(28)24-18-7-5-17(23)6-8-18/h2-8,13,15H,9-12,14H2,1H3,(H,24,28)/p+1
InChIKeyGVJNTBAXMLREAB-UHFFFAOYSA-O
MW488.43 g/mol
LogP2.92
Rot. Bonds6

About N-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide

N-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide (PubChem CID 6986150) has the molecular formula C22H24BrN4O2S+ and a molecular weight of 488.43 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide
PubChem CID6986150
Molecular FormulaC22H24BrN4O2S+
Molecular Weight488.43 g/mol
Exact Mass487.08
IUPAC NameN-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide
SMILESCOc1cccc(-c2csc(N3CC[NH+](CC(=O)Nc4ccc(Br)cc4)CC3)n2)c1
InChIInChI=1S/C22H23BrN4O2S/c1-29-19-4-2-3-16(13-19)20-15-30-22(25-20)27-11-9-26(10-12-27)14-21(28)24-18-7-5-17(23)6-8-18/h2-8,13,15H,9-12,14H2,1H3,(H,24,28)/p+1
InChIKeyGVJNTBAXMLREAB-UHFFFAOYSA-O
XLogP2.92
TPSA58.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]amino]benzoate
CID 3223649
N-(3-methoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 1447625
N-(4-methoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 3223665
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 2698419
2-methyl-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-ium-1-yl]acetyl]propanehydrazide
CID 7435853
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 8005927
N-(2,5-dichlorophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
CID 1447590
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8592436
N-(4-bromophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2653629
2-methoxy-N-[3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]acetamide
CID 810541
4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 4215740
N-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6958467

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide (CID 6986150) is N-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide is COc1cccc(-c2csc(N3CC[NH+](CC(=O)Nc4ccc(Br)cc4)CC3)n2)c1.
What is the InChIKey of N-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is GVJNTBAXMLREAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23BrN4O2S/c1-29-19-4-2-3-16(13-19)20-15-30-22(25-20)27-11-9-26(10-12-27)14-21(28)24-18-7-5-17(23)6-8-18/h2-8,13,15H,9-12,14H2,1H3,(H,24,28)/p+1.
What are the key properties of N-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide?
N-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 488.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 6986150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).