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

C20H18FN5O3S — CID 3177294

IUPAC4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccccc2)c2ccc(F)cc2)c1N
InChIInChI=1S/C20H18FN5O3S/c21-13-6-8-14(9-7-13)26(11-15(27)24-10-12-4-2-1-3-5-12)20(29)18-16(22)17(19(23)28)25-30-18/h1-9H,10-11,22H2,(H2,23,28)(H,24,27)
InChIKeyRHPLMZPLPPYMMK-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.93
Rot. Bonds7

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

4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177294) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3177294
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccccc2)c2ccc(F)cc2)c1N
InChIInChI=1S/C20H18FN5O3S/c21-13-6-8-14(9-7-13)26(11-15(27)24-10-12-4-2-1-3-5-12)20(29)18-16(22)17(19(23)28)25-30-18/h1-9H,10-11,22H2,(H2,23,28)(H,24,27)
InChIKeyRHPLMZPLPPYMMK-UHFFFAOYSA-N
XLogP1.93
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3177294) is 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccccc2)c2ccc(F)cc2)c1N.
What is the InChIKey of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is RHPLMZPLPPYMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c21-13-6-8-14(9-7-13)26(11-15(27)24-10-12-4-2-1-3-5-12)20(29)18-16(22)17(19(23)28)25-30-18/h1-9H,10-11,22H2,(H2,23,28)(H,24,27).
What are the key properties of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 427.46 g/mol, XLogP of 1.93, 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-(benzylamino)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).