N-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide

C18H20F4N4OS — CID 123959861

IUPACN-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide
SMILESCc1csc(C(=O)Nc2ccc(F)c(C(C)(/N=C(\N)C(C)F)C(C)(F)F)c2)n1
InChIInChI=1S/C18H20F4N4OS/c1-9-8-28-16(24-9)15(27)25-11-5-6-13(20)12(7-11)17(3,18(4,21)22)26-14(23)10(2)19/h5-8,10H,1-4H3,(H2,23,26)(H,25,27)
InChIKeyVAMAARIPAIALAT-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.43
Rot. Bonds6

About N-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide

N-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide (PubChem CID 123959861) has the molecular formula C18H20F4N4OS and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide
PubChem CID123959861
Molecular FormulaC18H20F4N4OS
Molecular Weight416.44 g/mol
Exact Mass416.13
IUPAC NameN-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide
SMILESCc1csc(C(=O)Nc2ccc(F)c(C(C)(/N=C(\N)C(C)F)C(C)(F)F)c2)n1
InChIInChI=1S/C18H20F4N4OS/c1-9-8-28-16(24-9)15(27)25-11-5-6-13(20)12(7-11)17(3,18(4,21)22)26-14(23)10(2)19/h5-8,10H,1-4H3,(H2,23,26)(H,25,27)
InChIKeyVAMAARIPAIALAT-UHFFFAOYSA-N
XLogP4.43
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-2-methylphenyl)-4-methyl-1,3-thiazole-2-carboxamide
CID 110696195
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1,3-thiazole-2-carboxamide
CID 110696238
N-(3-methoxyphenyl)-4-methyl-1,3-thiazole-2-carboxamide
CID 110696202
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
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
CID 62378739
4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-2-carboxamide
CID 110696245
N-(3-tert-butyl-4-fluorophenyl)-4-methylpyridine-2-carboxamide
CID 170148732
4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 62159635
N-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 47801579
2-[(4-tert-butylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696532
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
2-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylbenzamide
CID 60615705

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide (CID 123959861) is N-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide is Cc1csc(C(=O)Nc2ccc(F)c(C(C)(/N=C(\N)C(C)F)C(C)(F)F)c2)n1.
What is the InChIKey of N-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is VAMAARIPAIALAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4OS/c1-9-8-28-16(24-9)15(27)25-11-5-6-13(20)12(7-11)17(3,18(4,21)22)26-14(23)10(2)19/h5-8,10H,1-4H3,(H2,23,26)(H,25,27).
What are the key properties of N-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide?
N-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1-amino-2-fluoropropylidene)amino]-3,3-difluorobutan-2-yl]-4-fluorophenyl]-4-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 123959861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).