N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide

C21H22N4O3S — CID 112838121

IUPACN-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(NCCc1csc2ccccc12)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H22N4O3S/c26-21(22-9-8-16-15-29-20-7-2-1-6-19(16)20)24-12-10-23(11-13-24)17-4-3-5-18(14-17)25(27)28/h1-7,14-15H,8-13H2,(H,22,26)
InChIKeyFHRJFNLLBQTEAT-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.88
Rot. Bonds5

About N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide

N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide (PubChem CID 112838121) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide
PubChem CID112838121
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(NCCc1csc2ccccc12)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H22N4O3S/c26-21(22-9-8-16-15-29-20-7-2-1-6-19(16)20)24-12-10-23(11-13-24)17-4-3-5-18(14-17)25(27)28/h1-7,14-15H,8-13H2,(H,22,26)
InChIKeyFHRJFNLLBQTEAT-UHFFFAOYSA-N
XLogP3.88
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide
CID 95267068
N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 112838091
N-[2-(1-benzothiophen-3-yl)ethyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 71868526
N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 55742947
(3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide
CID 96569224
2-(4-bromophenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742672
4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 167808047
N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide
CID 172594290
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 46652275

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide (CID 112838121) is N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide is O=C(NCCc1csc2ccccc12)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is FHRJFNLLBQTEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-21(22-9-8-16-15-29-20-7-2-1-6-19(16)20)24-12-10-23(11-13-24)17-4-3-5-18(14-17)25(27)28/h1-7,14-15H,8-13H2,(H,22,26).
What are the key properties of N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide?
N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 112838121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).