4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile

C14H14N4O2S — CID 115681183

IUPAC4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile
SMILESCCc1cnc(C(C)Nc2ccc(C#N)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H14N4O2S/c1-3-11-8-16-14(21-11)9(2)17-12-5-4-10(7-15)6-13(12)18(19)20/h4-6,8-9,17H,3H2,1-2H3
InChIKeyLWKPQDBCPFCNJZ-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.66
Rot. Bonds5

About 4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile

4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile (PubChem CID 115681183) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile
PubChem CID115681183
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile
SMILESCCc1cnc(C(C)Nc2ccc(C#N)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H14N4O2S/c1-3-11-8-16-14(21-11)9(2)17-12-5-4-10(7-15)6-13(12)18(19)20/h4-6,8-9,17H,3H2,1-2H3
InChIKeyLWKPQDBCPFCNJZ-UHFFFAOYSA-N
XLogP3.66
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
CID 55260770
2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 71976838
N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-6-methoxy-3-nitropyridin-2-amine
CID 115682000
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
4-cyano-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 115679309
3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile
CID 133274731
methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate
CID 96792297
4-(hex-1-yn-3-ylamino)-3-nitrobenzonitrile
CID 114161462
4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile
CID 115899310
2-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-6-fluorobenzonitrile
CID 112697218
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile (CID 115681183) is 4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile is CCc1cnc(C(C)Nc2ccc(C#N)cc2[N+](=O)[O-])s1.
What is the InChIKey of 4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile?
The InChIKey is LWKPQDBCPFCNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-3-11-8-16-14(21-11)9(2)17-12-5-4-10(7-15)6-13(12)18(19)20/h4-6,8-9,17H,3H2,1-2H3.
What are the key properties of 4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile?
4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile has a molecular weight of 302.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 115681183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).