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

C21H20FN5O3S — CID 3188683

IUPAC4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)c1
InChIInChI=1S/C21H20FN5O3S/c1-12-3-2-4-15(9-12)27(21(30)19-17(23)18(20(24)29)26-31-19)11-16(28)25-10-13-5-7-14(22)8-6-13/h2-9H,10-11,23H2,1H3,(H2,24,29)(H,25,28)
InChIKeyNWAMPPARWQDKEE-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.23
Rot. Bonds7

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

4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3188683) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3188683
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)c1
InChIInChI=1S/C21H20FN5O3S/c1-12-3-2-4-15(9-12)27(21(30)19-17(23)18(20(24)29)26-31-19)11-16(28)25-10-13-5-7-14(22)8-6-13/h2-9H,10-11,23H2,1H3,(H2,24,29)(H,25,28)
InChIKeyNWAMPPARWQDKEE-UHFFFAOYSA-N
XLogP2.23
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188697
4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3752101
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-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177295
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-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188747
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
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
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-[(1R)-2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 98091156
4-amino-5-N-[2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177318

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3188683) is 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)c1.
What is the InChIKey of 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is NWAMPPARWQDKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c1-12-3-2-4-15(9-12)27(21(30)19-17(23)18(20(24)29)26-31-19)11-16(28)25-10-13-5-7-14(22)8-6-13/h2-9H,10-11,23H2,1H3,(H2,24,29)(H,25,28).
What are the key properties of 4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 441.49 g/mol, XLogP of 2.23, 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-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3188683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).