4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

C27H30N6O4S — CID 3189297

About 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189297) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189297
• Molecular Formula: C27H30N6O4S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.20
• IUPAC Name: 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccccc1CN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC(C)(C)C)c1c[nH]c2ccccc12
• InChI: InChI=1S/C27H30N6O4S/c1-27(2,3)31-25(35)22(17-13-30-18-11-7-6-10-16(17)18)33(14-15-9-5-8-12-19(15)37-4)26(36)23-20(28)21(24(29)34)32-38-23/h5-13,22,30H,14,28H2,1-4H3,(H2,29,34)(H,31,35)
• InChIKey: HJLFDRUFAAFMMX-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 156.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 3189297) is 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccccc1CN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC(C)(C)C)c1c[nH]c2ccccc12.

What is the InChIKey of 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is HJLFDRUFAAFMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-27(2,3)31-25(35)22(17-13-30-18-11-7-6-10-16(17)18)33(14-15-9-5-8-12-19(15)37-4)26(36)23-20(28)21(24(29)34)32-38-23/h5-13,22,30H,14,28H2,1-4H3,(H2,29,34)(H,31,35).

What are the key properties of 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 534.64 g/mol, XLogP of 3.61, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).