N-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

C23H30FN5O2S — CID 123475676

IUPACN-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
SMILESCOCC(C)C(C)(/N=C(\N)C(C)(C)C)c1cc(NC(=O)c2cn3ccsc3n2)ccc1F
InChIInChI=1S/C23H30FN5O2S/c1-14(13-31-6)23(5,28-20(25)22(2,3)4)16-11-15(7-8-17(16)24)26-19(30)18-12-29-9-10-32-21(29)27-18/h7-12,14H,13H2,1-6H3,(H2,25,28)(H,26,30)
InChIKeyJXNDGYBVAOHLNM-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.69
Rot. Bonds7

About N-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

N-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide (PubChem CID 123475676) has the molecular formula C23H30FN5O2S and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
PubChem CID123475676
Molecular FormulaC23H30FN5O2S
Molecular Weight459.59 g/mol
Exact Mass459.21
IUPAC NameN-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
SMILESCOCC(C)C(C)(/N=C(\N)C(C)(C)C)c1cc(NC(=O)c2cn3ccsc3n2)ccc1F
InChIInChI=1S/C23H30FN5O2S/c1-14(13-31-6)23(5,28-20(25)22(2,3)4)16-11-15(7-8-17(16)24)26-19(30)18-12-29-9-10-32-21(29)27-18/h7-12,14H,13H2,1-6H3,(H2,25,28)(H,26,30)
InChIKeyJXNDGYBVAOHLNM-UHFFFAOYSA-N
XLogP4.69
TPSA94.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.69
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'}

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Related Compounds

N-(4-fluoro-3-methylphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 130283677
N-[3-[3-[(1-amino-2,2-dimethylpropylidene)amino]-4-methyloxolan-3-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 123141632
N-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 110862757
N-[3-[3-[3-[[5-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-2-methoxybenzoyl]amino]propylamino]propylcarbamoyl]-4-methoxyphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 123934559
N-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 123959861
N-(4-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 110862125
N-[(1S)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 97123084
(2R)-2-(2,4-difluorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)acetic acid
CID 97202424
N-[cyclopropylidene(imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]aniline;ethane;methoxymethane
CID 144651891
4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 62159635
3-(2,2-dimethylpropanoylamino)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide
CID 30535436
N-(3,4-difluorophenyl)-4-(3-methoxypropylamino)pyridine-2-carboxamide
CID 109206385

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
The IUPAC name of N-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide (CID 123475676) is N-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide.
What is the SMILES notation for N-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
The canonical SMILES for N-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide is COCC(C)C(C)(/N=C(\N)C(C)(C)C)c1cc(NC(=O)c2cn3ccsc3n2)ccc1F.
What is the InChIKey of N-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
The InChIKey is JXNDGYBVAOHLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2S/c1-14(13-31-6)23(5,28-20(25)22(2,3)4)16-11-15(7-8-17(16)24)26-19(30)18-12-29-9-10-32-21(29)27-18/h7-12,14H,13H2,1-6H3,(H2,25,28)(H,26,30).
What are the key properties of N-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
N-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1-amino-2,2-dimethylpropylidene)amino]-4-methoxy-3-methylbutan-2-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide is sourced from PubChem (CID 123475676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).