N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide

C23H24N4O4S — CID 26810801

IUPACN-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)CC2)c1C
InChIInChI=1S/C23H24N4O4S/c1-15-4-3-5-19(16(15)2)24-22(28)14-25-8-10-26(11-9-25)23(29)21-13-17-12-18(27(30)31)6-7-20(17)32-21/h3-7,12-13H,8-11,14H2,1-2H3,(H,24,28)
InChIKeyKRZBYKNVLACLBH-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.82
Rot. Bonds5

About N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide (PubChem CID 26810801) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
PubChem CID26810801
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)CC2)c1C
InChIInChI=1S/C23H24N4O4S/c1-15-4-3-5-19(16(15)2)24-22(28)14-25-8-10-26(11-9-25)23(29)21-13-17-12-18(27(30)31)6-7-20(17)32-21/h3-7,12-13H,8-11,14H2,1-2H3,(H,24,28)
InChIKeyKRZBYKNVLACLBH-UHFFFAOYSA-N
XLogP3.82
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.82
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

ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992
2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 27859814
2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 8749038
N-(2,3-dimethylphenyl)-2-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 17464926
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8582945
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 29164014
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 17066546
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8932775
(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119374130
N-(2,3-dimethylphenyl)-2-[4-(4-ethylbenzoyl)piperazin-1-yl]acetamide
CID 27859906
N-(2,3-dimethylphenyl)-2-[4-(1H-indazole-7-carbonyl)piperazin-1-yl]acetamide
CID 37205967

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide (CID 26810801) is N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide is Cc1cccc(NC(=O)CN2CCN(C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide?
The InChIKey is KRZBYKNVLACLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-15-4-3-5-19(16(15)2)24-22(28)14-25-8-10-26(11-9-25)23(29)21-13-17-12-18(27(30)31)6-7-20(17)32-21/h3-7,12-13H,8-11,14H2,1-2H3,(H,24,28).
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 452.54 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 26810801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).