4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C20H17F2N5O3S — CID 3188697

IUPAC4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc(F)cc2)c2cccc(F)c2)c1N
InChIInChI=1S/C20H17F2N5O3S/c21-12-6-4-11(5-7-12)9-25-15(28)10-27(14-3-1-2-13(22)8-14)20(30)18-16(23)17(19(24)29)26-31-18/h1-8H,9-10,23H2,(H2,24,29)(H,25,28)
InChIKeyHEGXAFLUZLKXHJ-UHFFFAOYSA-N
MW445.45 g/mol
LogP2.07
Rot. Bonds7

About 4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3188697) has the molecular formula C20H17F2N5O3S and a molecular weight of 445.45 g/mol. Its IUPAC name is 4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3188697
Molecular FormulaC20H17F2N5O3S
Molecular Weight445.45 g/mol
Exact Mass445.10
IUPAC Name4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc(F)cc2)c2cccc(F)c2)c1N
InChIInChI=1S/C20H17F2N5O3S/c21-12-6-4-11(5-7-12)9-25-15(28)10-27(14-3-1-2-13(22)8-14)20(30)18-16(23)17(19(24)29)26-31-18/h1-8H,9-10,23H2,(H2,24,29)(H,25,28)
InChIKeyHEGXAFLUZLKXHJ-UHFFFAOYSA-N
XLogP2.07
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188683
4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3752101
4-amino-5-N-(3-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188834
4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 23959250
4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177295
2-(N-acetyl-3-fluoroanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 113177593
4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188747
4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188835
4-amino-5-N-(3-fluorophenyl)-5-N-[(1S)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98096255
4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98096256
4-amino-5-N-[2-(cyclopentylamino)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3831172
4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3189083

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3188697) is 4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc(F)cc2)c2cccc(F)c2)c1N.
What is the InChIKey of 4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is HEGXAFLUZLKXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3S/c21-12-6-4-11(5-7-12)9-25-15(28)10-27(14-3-1-2-13(22)8-14)20(30)18-16(23)17(19(24)29)26-31-18/h1-8H,9-10,23H2,(H2,24,29)(H,25,28).
What are the key properties of 4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 445.45 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3188697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).