N-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide

C21H18BrClN4O4S — CID 22196826

IUPACN-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C21H18BrClN4O4S/c22-13-1-3-14(4-2-13)24-18(28)12-25-7-9-26(10-8-25)21(29)20-19(23)16-6-5-15(27(30)31)11-17(16)32-20/h1-6,11H,7-10,12H2,(H,24,28)
InChIKeyIZWPTEDMWGZWQG-UHFFFAOYSA-N
MW537.82 g/mol
LogP4.62
Rot. Bonds5

About N-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide

N-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide (PubChem CID 22196826) has the molecular formula C21H18BrClN4O4S and a molecular weight of 537.82 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
PubChem CID22196826
Molecular FormulaC21H18BrClN4O4S
Molecular Weight537.82 g/mol
Exact Mass535.99
IUPAC NameN-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C21H18BrClN4O4S/c22-13-1-3-14(4-2-13)24-18(28)12-25-7-9-26(10-8-25)21(29)20-19(23)16-6-5-15(27(30)31)11-17(16)32-20/h1-6,11H,7-10,12H2,(H,24,28)
InChIKeyIZWPTEDMWGZWQG-UHFFFAOYSA-N
XLogP4.62
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.82
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 22196869
methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22196902
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone
CID 22772750
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 22196873
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 22196798
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22196786
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 22196702
methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22196822
methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22196820
N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196684
methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 22196819
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 22196767

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide (CID 22196826) is N-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide is O=C(CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide?
The InChIKey is IZWPTEDMWGZWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN4O4S/c22-13-1-3-14(4-2-13)24-18(28)12-25-7-9-26(10-8-25)21(29)20-19(23)16-6-5-15(27(30)31)11-17(16)32-20/h1-6,11H,7-10,12H2,(H,24,28).
What are the key properties of N-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide?
N-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 537.82 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 22196826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).