N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide

C12H14N4O3S — CID 118722901

IUPACN-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide
SMILESO=C(NCCCCn1ccnc1[N+](=O)[O-])c1ccsc1
InChIInChI=1S/C12H14N4O3S/c17-11(10-3-8-20-9-10)13-4-1-2-6-15-7-5-14-12(15)16(18)19/h3,5,7-9H,1-2,4,6H2,(H,13,17)
InChIKeyGEEXXHGPIYKSPG-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.06
Rot. Bonds7

About N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide

N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide (PubChem CID 118722901) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide
PubChem CID118722901
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC NameN-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide
SMILESO=C(NCCCCn1ccnc1[N+](=O)[O-])c1ccsc1
InChIInChI=1S/C12H14N4O3S/c17-11(10-3-8-20-9-10)13-4-1-2-6-15-7-5-14-12(15)16(18)19/h3,5,7-9H,1-2,4,6H2,(H,13,17)
InChIKeyGEEXXHGPIYKSPG-UHFFFAOYSA-N
XLogP2.06
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(2-nitroimidazol-1-yl)propyl]benzamide
CID 175787458
N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide
CID 70686791
N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058
2-[4,7-bis(carboxymethyl)-10-[2-[6-(2-nitroimidazol-1-yl)hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134545200
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951
2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione
CID 142171356
N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide
CID 176912037
N-(4-hydroxypentyl)thiophene-3-carboxamide
CID 107299586
(4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate
CID 39954497
N-[2-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]thiophene-3-carboxamide
CID 55599946
potassium N-hydroxy-2-(2-nitroimidazol-1-yl)acetamide
CID 23675502
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide
CID 121022919

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide (CID 118722901) is N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide is O=C(NCCCCn1ccnc1[N+](=O)[O-])c1ccsc1.
What is the InChIKey of N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide?
The InChIKey is GEEXXHGPIYKSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c17-11(10-3-8-20-9-10)13-4-1-2-6-15-7-5-14-12(15)16(18)19/h3,5,7-9H,1-2,4,6H2,(H,13,17).
What are the key properties of N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide?
N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide has a molecular weight of 294.34 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide is sourced from PubChem (CID 118722901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).