2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid)

C19H25N7O7S — CID 12554751

IUPAC2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid)
SMILESCCOc1cc(N/C(=N/C(C)(C)C)Nc2nccs2)c2ccccc2n1.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C19H23N5OS.2HNO3/c1-5-25-16-12-15(13-8-6-7-9-14(13)21-16)22-17(24-19(2,3)4)23-18-20-10-11-26-18;2*2-1(3)4/h6-12H,5H2,1-4H3,(H2,20,21,22,23,24);2*(H,2,3,4)
InChIKeyZSIGFSNAPPLMBF-UHFFFAOYSA-N
MW495.52 g/mol
LogP4.07
Rot. Bonds4

About 2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid)

2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid) (PubChem CID 12554751) has the molecular formula C19H25N7O7S and a molecular weight of 495.52 g/mol. Its IUPAC name is 2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid).

Molecular Properties

Compound Name2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid)
PubChem CID12554751
Molecular FormulaC19H25N7O7S
Molecular Weight495.52 g/mol
Exact Mass495.15
IUPAC Name2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid)
SMILESCCOc1cc(N/C(=N/C(C)(C)C)Nc2nccs2)c2ccccc2n1.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C19H23N5OS.2HNO3/c1-5-25-16-12-15(13-8-6-7-9-14(13)21-16)22-17(24-19(2,3)4)23-18-20-10-11-26-18;2*2-1(3)4/h6-12H,5H2,1-4H3,(H2,20,21,22,23,24);2*(H,2,3,4)
InChIKeyZSIGFSNAPPLMBF-UHFFFAOYSA-N
XLogP4.07
TPSA198.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

1-[5-[2-[[7-[3-(Dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
CID 59268695
Guanidine, N-(1,1-dimethylethyl)-N'-(6-methoxy-4-quinolinyl)-N''-2-thiazolyl-
CID 3054310
N-tert-Butyl-N''-(6-methoxyquinolin-8-yl)-N'-1,3-thiazol-2-ylguanidine
CID 3055140
4-[2-[3-(dimethylamino)propoxy]-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine
CID 56670217
2-(2-pyrrolidin-1-ylquinazolin-4-yl)oxy-N-(1,3-thiazol-2-yl)acetamide
CID 156015674
Guanidine, 1-tert-butyl-2-(2-ethoxy-4-quinolyl)-3-(2-thiazolyl)-, dinitrate
CID 51243
2-Tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine
CID 51244
2-[(6-methoxy-2-methyl-4-quinolyl)oxy]-N-thiazol-2-yl-acetamide
CID 155924614
5-[2-[[7-[3-(Dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-amine
CID 162419260
tert-butyl N-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]carbamate
CID 162419261
5-[2-(Dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine
CID 57433313
1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde
CID 143002800

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid)?
The IUPAC name of 2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid) (CID 12554751) is 2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid).
What is the SMILES notation for 2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid)?
The canonical SMILES for 2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid) is CCOc1cc(N/C(=N/C(C)(C)C)Nc2nccs2)c2ccccc2n1.O=[N+]([O-])O.O=[N+]([O-])O.
What is the InChIKey of 2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid)?
The InChIKey is ZSIGFSNAPPLMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS.2HNO3/c1-5-25-16-12-15(13-8-6-7-9-14(13)21-16)22-17(24-19(2,3)4)23-18-20-10-11-26-18;2*2-1(3)4/h6-12H,5H2,1-4H3,(H2,20,21,22,23,24);2*(H,2,3,4).
What are the key properties of 2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid)?
2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid) has a molecular weight of 495.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine;bis(nitric acid) is sourced from PubChem (CID 12554751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).