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

C26H20F3N5O3S — CID 3188834

IUPAC4-amino-5-N-(3-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(c2cccc(F)c2)C(C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N
InChIInChI=1S/C26H20F3N5O3S/c27-16-8-4-14(5-9-16)13-32-25(36)22(15-6-10-17(28)11-7-15)34(19-3-1-2-18(29)12-19)26(37)23-20(30)21(24(31)35)33-38-23/h1-12,22H,13,30H2,(H2,31,35)(H,32,36)
InChIKeyYDWWGTKTSCONJG-UHFFFAOYSA-N
MW539.54 g/mol
LogP3.95
Rot. Bonds8

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

4-amino-5-N-(3-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3188834) has the molecular formula C26H20F3N5O3S and a molecular weight of 539.54 g/mol. Its IUPAC name is 4-amino-5-N-(3-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(3-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3188834
Molecular FormulaC26H20F3N5O3S
Molecular Weight539.54 g/mol
Exact Mass539.12
IUPAC Name4-amino-5-N-(3-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(c2cccc(F)c2)C(C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N
InChIInChI=1S/C26H20F3N5O3S/c27-16-8-4-14(5-9-16)13-32-25(36)22(15-6-10-17(28)11-7-15)34(19-3-1-2-18(29)12-19)26(37)23-20(30)21(24(31)35)33-38-23/h1-12,22H,13,30H2,(H2,31,35)(H,32,36)
InChIKeyYDWWGTKTSCONJG-UHFFFAOYSA-N
XLogP3.95
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98089985
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308610
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308227
4-amino-5-N-(3-fluorophenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179529
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-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98090011
4-amino-5-N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177577
4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586511
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177430
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308581

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(3-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-(3-fluorophenyl)-5-N-[1-(4-fluorophenyl)-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-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(3-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)C(C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N.
What is the InChIKey of 4-amino-5-N-(3-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is YDWWGTKTSCONJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3S/c27-16-8-4-14(5-9-16)13-32-25(36)22(15-6-10-17(28)11-7-15)34(19-3-1-2-18(29)12-19)26(37)23-20(30)21(24(31)35)33-38-23/h1-12,22H,13,30H2,(H2,31,35)(H,32,36).
What are the key properties of 4-amino-5-N-(3-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(3-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 539.54 g/mol, XLogP of 3.95, 8 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-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3188834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).