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

C28H23FN6O3S — CID 3189083

IUPAC4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)c2c[nH]c3ccccc23)c1N
InChIInChI=1S/C28H23FN6O3S/c29-17-12-10-16(11-13-17)14-33-27(37)24(20-15-32-21-9-5-4-8-19(20)21)35(18-6-2-1-3-7-18)28(38)25-22(30)23(26(31)36)34-39-25/h1-13,15,24,32H,14,30H2,(H2,31,36)(H,33,37)
InChIKeyYPZTXJRPCMHQLS-UHFFFAOYSA-N
MW542.60 g/mol
LogP4.15
Rot. Bonds8

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

4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189083) has the molecular formula C28H23FN6O3S and a molecular weight of 542.60 g/mol. Its IUPAC name is 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
PubChem CID3189083
Molecular FormulaC28H23FN6O3S
Molecular Weight542.60 g/mol
Exact Mass542.15
IUPAC Name4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)c2c[nH]c3ccccc23)c1N
InChIInChI=1S/C28H23FN6O3S/c29-17-12-10-16(11-13-17)14-33-27(37)24(20-15-32-21-9-5-4-8-19(20)21)35(18-6-2-1-3-7-18)28(38)25-22(30)23(26(31)36)34-39-25/h1-13,15,24,32H,14,30H2,(H2,31,36)(H,33,37)
InChIKeyYPZTXJRPCMHQLS-UHFFFAOYSA-N
XLogP4.15
TPSA147.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.60
LogP ≤ 54.15
H-Bond Donors ≤ 54
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-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 25304341
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-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188834
4-amino-5-N-[2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177338
4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40616739
4-amino-5-N-(2-fluorophenyl)-5-N-[1-(1H-indol-3-yl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3189249
4-amino-5-N-(2-fluorophenyl)-5-N-[(1R)-1-(1H-indol-3-yl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586434
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-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177577
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98090011

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)c2c[nH]c3ccccc23)c1N.
What is the InChIKey of 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is YPZTXJRPCMHQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O3S/c29-17-12-10-16(11-13-17)14-33-27(37)24(20-15-32-21-9-5-4-8-19(20)21)35(18-6-2-1-3-7-18)28(38)25-22(30)23(26(31)36)34-39-25/h1-13,15,24,32H,14,30H2,(H2,31,36)(H,33,37).
What are the key properties of 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 542.60 g/mol, XLogP of 4.15, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).