N-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide

C17H21FN6OS — CID 89091301

IUPACN-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
SMILESC=C/C=C(\N=C(/N)C(C)(C)CF)c1sc(NC(=O)n2ccnc2)nc1C
InChIInChI=1S/C17H21FN6OS/c1-5-6-12(22-14(19)17(3,4)9-18)13-11(2)21-15(26-13)23-16(25)24-8-7-20-10-24/h5-8,10H,1,9H2,2-4H3,(H2,19,22)(H,21,23,25)/b12-6-
InChIKeyZVCLAKDAJVICCW-SDQBBNPISA-N
MW376.46 g/mol
LogP3.61
Rot. Bonds6

About N-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide

N-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide (PubChem CID 89091301) has the molecular formula C17H21FN6OS and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
PubChem CID89091301
Molecular FormulaC17H21FN6OS
Molecular Weight376.46 g/mol
Exact Mass376.15
IUPAC NameN-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
SMILESC=C/C=C(\N=C(/N)C(C)(C)CF)c1sc(NC(=O)n2ccnc2)nc1C
InChIInChI=1S/C17H21FN6OS/c1-5-6-12(22-14(19)17(3,4)9-18)13-11(2)21-15(26-13)23-16(25)24-8-7-20-10-24/h5-8,10H,1,9H2,2-4H3,(H2,19,22)(H,21,23,25)/b12-6-
InChIKeyZVCLAKDAJVICCW-SDQBBNPISA-N
XLogP3.61
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-(imidazole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2-methylbut-2-enamide
CID 143575795
N-[4-methyl-5-[2-(2-methylbutan-2-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 91284431
N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 71480200
N-[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 59323900
N-[4-methyl-5-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 59615715
N-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 87291867
N-[4-methyl-5-(2-prop-1-en-2-yl-4-pyridinyl)-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 89096129
N-(5,6-difluoro-1,3-benzothiazol-2-yl)imidazole-1-carboxamide
CID 88547492
N-[5-[2-(2-fluorophenyl)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 59293675
N-[5-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 91606298
N-[4-methyl-5-[2-(morpholine-4-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 59465567
N-[4-methyl-5-[2-(1-methylcyclopropyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 59293655

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
The IUPAC name of N-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide (CID 89091301) is N-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide.
What is the SMILES notation for N-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
The canonical SMILES for N-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide is C=C/C=C(\N=C(/N)C(C)(C)CF)c1sc(NC(=O)n2ccnc2)nc1C.
What is the InChIKey of N-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
The InChIKey is ZVCLAKDAJVICCW-SDQBBNPISA-N. The full InChI is InChI=1S/C17H21FN6OS/c1-5-6-12(22-14(19)17(3,4)9-18)13-11(2)21-15(26-13)23-16(25)24-8-7-20-10-24/h5-8,10H,1,9H2,2-4H3,(H2,19,22)(H,21,23,25)/b12-6-.
What are the key properties of N-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
N-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1Z)-1-[(1-amino-3-fluoro-2,2-dimethylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide is sourced from PubChem (CID 89091301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).