5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide

C15H18N4O3S — CID 119446251

IUPAC5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCN1CCNCC1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C15H18N4O3S/c20-15(17-5-8-18-6-3-16-4-7-18)14-10-11-9-12(19(21)22)1-2-13(11)23-14/h1-2,9-10,16H,3-8H2,(H,17,20)
InChIKeyIADGWQQUIUGUFJ-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.44
Rot. Bonds5

About 5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide

5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 119446251) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
PubChem CID119446251
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCN1CCNCC1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C15H18N4O3S/c20-15(17-5-8-18-6-3-16-4-7-18)14-10-11-9-12(19(21)22)1-2-13(11)23-14/h1-2,9-10,16H,3-8H2,(H,17,20)
InChIKeyIADGWQQUIUGUFJ-UHFFFAOYSA-N
XLogP1.44
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
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

6-fluoro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 81105318
2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 43808795
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 119506172
N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 9402533
1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 119415603
4-nitro-N-(2-piperazin-1-ylethyl)-1H-pyrrole-2-carboxamide
CID 43600166
5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 119461374
N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 39910313
2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392673
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 30846612
5-bromo-N-(2-piperazin-1-ylethyl)thiophene-2-carboxamide
CID 43600302

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide (CID 119446251) is 5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide is O=C(NCCN1CCNCC1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is IADGWQQUIUGUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c20-15(17-5-8-18-6-3-16-4-7-18)14-10-11-9-12(19(21)22)1-2-13(11)23-14/h1-2,9-10,16H,3-8H2,(H,17,20).
What are the key properties of 5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide?
5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 334.40 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 119446251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).