5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide

C15H17N3O3S — CID 119461374

IUPAC5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1CCCNC1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C15H17N3O3S/c19-15(17-9-10-2-1-5-16-8-10)14-7-11-6-12(18(20)21)3-4-13(11)22-14/h3-4,6-7,10,16H,1-2,5,8-9H2,(H,17,19)
InChIKeyYTLNHUYSKAANDW-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.54
Rot. Bonds4

About 5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide

5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 119461374) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID119461374
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1CCCNC1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C15H17N3O3S/c19-15(17-9-10-2-1-5-16-8-10)14-7-11-6-12(18(20)21)3-4-13(11)22-14/h3-4,6-7,10,16H,1-2,5,8-9H2,(H,17,19)
InChIKeyYTLNHUYSKAANDW-UHFFFAOYSA-N
XLogP2.54
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
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-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464595
2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462651
2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463599
2-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464316
5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 119446251
4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564436
3-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)propanamide
CID 119460321
N-(piperidin-3-ylmethyl)thieno[3,2-b][1]benzothiole-2-carboxamide;hydrochloride
CID 119463068
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120658742
1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 119415603
N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 119614376

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide (CID 119461374) is 5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide is O=C(NCC1CCCNC1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is YTLNHUYSKAANDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-15(17-9-10-2-1-5-16-8-10)14-7-11-6-12(18(20)21)3-4-13(11)22-14/h3-4,6-7,10,16H,1-2,5,8-9H2,(H,17,19).
What are the key properties of 5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 119461374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).