N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide

C18H20N6O3S — CID 139603167

IUPACN-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide
SMILESCCC(=O)Nc1cc(N(CC)CC)ccc1/N=N/c1sc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C18H20N6O3S/c1-4-16(25)20-15-10-13(23(5-2)6-3)7-8-14(15)21-22-18-12(11-19)9-17(28-18)24(26)27/h7-10H,4-6H2,1-3H3,(H,20,25)/b22-21+
InChIKeyZZIPEPJCKFVHNT-QURGRASLSA-N
MW400.46 g/mol
LogP5.14
Rot. Bonds8

About N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide

N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide (PubChem CID 139603167) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide
PubChem CID139603167
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC NameN-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide
SMILESCCC(=O)Nc1cc(N(CC)CC)ccc1/N=N/c1sc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C18H20N6O3S/c1-4-16(25)20-15-10-13(23(5-2)6-3)7-8-14(15)21-22-18-12(11-19)9-17(28-18)24(26)27/h7-10H,4-6H2,1-3H3,(H,20,25)/b22-21+
InChIKeyZZIPEPJCKFVHNT-QURGRASLSA-N
XLogP5.14
TPSA123.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[5-(diethylamino)-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]phenyl]propanamide
CID 155150461
2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate
CID 90138070
methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate
CID 21413081
N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide
CID 59434939
N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(diethylamino)phenyl]pentanamide
CID 89099976
3-[4-[(5-amino-3-cyanothiophen-2-yl)diazenyl]-N-ethyl-3-(3-prop-2-enoyloxypropanoylamino)anilino]propyl prop-2-enoate
CID 137315473
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile
CID 15333610
N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide
CID 59197134
N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide
CID 59434935
N-[5-[bis(prop-2-enyl)amino]-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 14512284
dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate
CID 71558290

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide?
The IUPAC name of N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide (CID 139603167) is N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide.
What is the SMILES notation for N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide?
The canonical SMILES for N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide is CCC(=O)Nc1cc(N(CC)CC)ccc1/N=N/c1sc([N+](=O)[O-])cc1C#N.
What is the InChIKey of N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide?
The InChIKey is ZZIPEPJCKFVHNT-QURGRASLSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-4-16(25)20-15-10-13(23(5-2)6-3)7-8-14(15)21-22-18-12(11-19)9-17(28-18)24(26)27/h7-10H,4-6H2,1-3H3,(H,20,25)/b22-21+.
What are the key properties of N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide?
N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide has a molecular weight of 400.46 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide is sourced from PubChem (CID 139603167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).