2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile

C16H13N5O2S — CID 133406244

IUPAC2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
SMILESCc1nc(CNc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)c(C)s1
InChIInChI=1S/C16H13N5O2S/c1-9-15(19-10(2)24-9)8-18-16-5-11(7-17)13-6-12(21(22)23)3-4-14(13)20-16/h3-6H,8H2,1-2H3,(H,18,20)
InChIKeyQHFPOPQZYIXEJE-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.70
Rot. Bonds4

About 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile

2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133406244) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
PubChem CID133406244
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
SMILESCc1nc(CNc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)c(C)s1
InChIInChI=1S/C16H13N5O2S/c1-9-15(19-10(2)24-9)8-18-16-5-11(7-17)13-6-12(21(22)23)3-4-14(13)20-16/h3-6H,8H2,1-2H3,(H,18,20)
InChIKeyQHFPOPQZYIXEJE-UHFFFAOYSA-N
XLogP3.70
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091
3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 133318104
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647
6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile
CID 133310476
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984
4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid
CID 122059125
2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile
CID 133318535
4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide
CID 133317649
2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 133434507
2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile
CID 133319514

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile (CID 133406244) is 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile is Cc1nc(CNc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)c(C)s1.
What is the InChIKey of 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is QHFPOPQZYIXEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-9-15(19-10(2)24-9)8-18-16-5-11(7-17)13-6-12(21(22)23)3-4-14(13)20-16/h3-6H,8H2,1-2H3,(H,18,20).
What are the key properties of 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile?
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 339.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133406244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).