N-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide

C13H22N6O4S2 — CID 71540223

IUPACN-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide
SMILESO=C(CN(CCS)CC(=O)NCCn1ccnc1[N+](=O)[O-])NCCS
InChIInChI=1S/C13H22N6O4S2/c20-11(9-17(6-8-25)10-12(21)15-3-7-24)14-1-4-18-5-2-16-13(18)19(22)23/h2,5,24-25H,1,3-4,6-10H2,(H,14,20)(H,15,21)
InChIKeyJIRASUHLEUCUNF-UHFFFAOYSA-N
MW390.49 g/mol
LogP-0.81
Rot. Bonds12

About N-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide

N-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide (PubChem CID 71540223) has the molecular formula C13H22N6O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide.

Molecular Properties

Compound NameN-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide
PubChem CID71540223
Molecular FormulaC13H22N6O4S2
Molecular Weight390.49 g/mol
Exact Mass390.11
IUPAC NameN-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide
SMILESO=C(CN(CCS)CC(=O)NCCn1ccnc1[N+](=O)[O-])NCCS
InChIInChI=1S/C13H22N6O4S2/c20-11(9-17(6-8-25)10-12(21)15-3-7-24)14-1-4-18-5-2-16-13(18)19(22)23/h2,5,24-25H,1,3-4,6-10H2,(H,14,20)(H,15,21)
InChIKeyJIRASUHLEUCUNF-UHFFFAOYSA-N
XLogP-0.81
TPSA122.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide
CID 176912037
N-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide
CID 19593916
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951
potassium N-hydroxy-2-(2-nitroimidazol-1-yl)acetamide
CID 23675502
2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine
CID 164724280
N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide
CID 72712919
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
N-methyl-2-(2-nitroimidazol-1-yl)acetamide
CID 20667794
N-[3-(2-nitroimidazol-1-yl)propyl]benzamide
CID 175787458
2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+)
CID 11048562
1-ethyl-2-nitroimidazole
CID 19802537
N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide
CID 58672080

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide?
The IUPAC name of N-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide (CID 71540223) is N-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide.
What is the SMILES notation for N-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide?
The canonical SMILES for N-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide is O=C(CN(CCS)CC(=O)NCCn1ccnc1[N+](=O)[O-])NCCS.
What is the InChIKey of N-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide?
The InChIKey is JIRASUHLEUCUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O4S2/c20-11(9-17(6-8-25)10-12(21)15-3-7-24)14-1-4-18-5-2-16-13(18)19(22)23/h2,5,24-25H,1,3-4,6-10H2,(H,14,20)(H,15,21).
What are the key properties of N-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide?
N-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide has a molecular weight of 390.49 g/mol, XLogP of -0.81, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide is sourced from PubChem (CID 71540223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).