N-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide

C26H28N4O5S — CID 3195606

IUPACN-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
SMILESCCc1cc(C(=O)c2ccccc2OC)c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1
InChIInChI=1S/C26H28N4O5S/c1-3-20-16-22(25(32)21-6-4-5-7-23(21)35-2)26(36-20)27-24(31)17-28-12-14-29(15-13-28)18-8-10-19(11-9-18)30(33)34/h4-11,16H,3,12-15,17H2,1-2H3,(H,27,31)
InChIKeyNBCJTRVNHXFIQR-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.22
Rot. Bonds9

About N-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide

N-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide (PubChem CID 3195606) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
PubChem CID3195606
Molecular FormulaC26H28N4O5S
Molecular Weight508.60 g/mol
Exact Mass508.18
IUPAC NameN-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
SMILESCCc1cc(C(=O)c2ccccc2OC)c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1
InChIInChI=1S/C26H28N4O5S/c1-3-20-16-22(25(32)21-6-4-5-7-23(21)35-2)26(36-20)27-24(31)17-28-12-14-29(15-13-28)18-8-10-19(11-9-18)30(33)34/h4-11,16H,3,12-15,17H2,1-2H3,(H,27,31)
InChIKeyNBCJTRVNHXFIQR-UHFFFAOYSA-N
XLogP4.22
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688749
methyl 5-methyl-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198562
2-[4-(4-nitrophenyl)piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide
CID 27173357
N-ethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 36727936
ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198561
methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 22199349
methyl 5-ethyl-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 6468961
methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22195326
N-(2-bromo-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 5038934
N-(2,4-difluorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 4818651
2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide
CID 18566955
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17282588

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide (CID 3195606) is N-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide is CCc1cc(C(=O)c2ccccc2OC)c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1.
What is the InChIKey of N-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
The InChIKey is NBCJTRVNHXFIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-3-20-16-22(25(32)21-6-4-5-7-23(21)35-2)26(36-20)27-24(31)17-28-12-14-29(15-13-28)18-8-10-19(11-9-18)30(33)34/h4-11,16H,3,12-15,17H2,1-2H3,(H,27,31).
What are the key properties of N-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
N-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide has a molecular weight of 508.60 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 3195606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).