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

C21H21N5O4S — CID 3752101

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

4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3752101) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3752101
• Molecular Formula: C21H21N5O4S
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.13
• IUPAC Name: 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1cccc(N(CC(=O)NCc2ccccc2)C(=O)c2snc(C(N)=O)c2N)c1
• InChI: InChI=1S/C21H21N5O4S/c1-30-15-9-5-8-14(10-15)26(12-16(27)24-11-13-6-3-2-4-7-13)21(29)19-17(22)18(20(23)28)25-31-19/h2-10H,11-12,22H2,1H3,(H2,23,28)(H,24,27)
• InChIKey: PQKMMGPOZVMZMC-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.50
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3752101) is 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1cccc(N(CC(=O)NCc2ccccc2)C(=O)c2snc(C(N)=O)c2N)c1.

What is the InChIKey of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is PQKMMGPOZVMZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-30-15-9-5-8-14(10-15)26(12-16(27)24-11-13-6-3-2-4-7-13)21(29)19-17(22)18(20(23)28)25-31-19/h2-10H,11-12,22H2,1H3,(H2,23,28)(H,24,27).

What are the key properties of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 439.50 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3752101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).