4-amino-5-N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C29H32N6O3S — CID 3189281

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

4-amino-5-N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189281) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189281
• Molecular Formula: C29H32N6O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: 4-amino-5-N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCCC2)c2c[nH]c3ccccc23)c1
• InChI: InChI=1S/C29H32N6O3S/c1-16-12-13-17(2)22(14-16)35(29(38)26-23(30)24(27(31)36)34-39-26)25(28(37)33-18-8-4-3-5-9-18)20-15-32-21-11-7-6-10-19(20)21/h6-7,10-15,18,25,32H,3-5,8-9,30H2,1-2H3,(H2,31,36)(H,33,37)
• InChIKey: SPPUQZPUEHJCOD-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 147.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3189281) is 4-amino-5-N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCCC2)c2c[nH]c3ccccc23)c1.

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

The InChIKey is SPPUQZPUEHJCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-16-12-13-17(2)22(14-16)35(29(38)26-23(30)24(27(31)36)34-39-26)25(28(37)33-18-8-4-3-5-9-18)20-15-32-21-11-7-6-10-19(20)21/h6-7,10-15,18,25,32H,3-5,8-9,30H2,1-2H3,(H2,31,36)(H,33,37).

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

4-amino-5-N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 544.68 g/mol, XLogP of 4.76, 7 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-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).