N-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide

C11H17N5O4S2 — CID 19593916

IUPACN-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide
SMILESCC(=O)N(CCNC(=O)Cn1ccnc1[N+](=O)[O-])SCCS
InChIInChI=1S/C11H17N5O4S2/c1-9(17)15(22-7-6-21)5-3-12-10(18)8-14-4-2-13-11(14)16(19)20/h2,4,21H,3,5-8H2,1H3,(H,12,18)
InChIKeyHWNFTWINLIICDG-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.33
Rot. Bonds9

About N-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide

N-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide (PubChem CID 19593916) has the molecular formula C11H17N5O4S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide
PubChem CID19593916
Molecular FormulaC11H17N5O4S2
Molecular Weight347.42 g/mol
Exact Mass347.07
IUPAC NameN-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide
SMILESCC(=O)N(CCNC(=O)Cn1ccnc1[N+](=O)[O-])SCCS
InChIInChI=1S/C11H17N5O4S2/c1-9(17)15(22-7-6-21)5-3-12-10(18)8-14-4-2-13-11(14)16(19)20/h2,4,21H,3,5-8H2,1H3,(H,12,18)
InChIKeyHWNFTWINLIICDG-UHFFFAOYSA-N
XLogP0.33
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide
CID 58672080
N-[(Z)-2,3-difluorobut-2-enyl]-2-(2-nitroimidazol-1-yl)acetamide
CID 148887354
N-methyl-2-(2-nitroimidazol-1-yl)acetamide
CID 20667794
potassium N-hydroxy-2-(2-nitroimidazol-1-yl)acetamide
CID 23675502
N-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide
CID 71540223
2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide
CID 112500504
1-ethyl-2-nitroimidazole
CID 19802537
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
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]-7-[2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetate
CID 141450133
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951
N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 23274405
2-(2-nitroimidazol-1-yl)ethanimidamide
CID 121403945

Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide (CID 19593916) is N-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide is CC(=O)N(CCNC(=O)Cn1ccnc1[N+](=O)[O-])SCCS.
What is the InChIKey of N-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide?
The InChIKey is HWNFTWINLIICDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4S2/c1-9(17)15(22-7-6-21)5-3-12-10(18)8-14-4-2-13-11(14)16(19)20/h2,4,21H,3,5-8H2,1H3,(H,12,18).
What are the key properties of N-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide?
N-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide has a molecular weight of 347.42 g/mol, XLogP of 0.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 19593916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).