4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C27H34N6O3S — CID 40601488

About 4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40601488) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is 4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40601488
• Molecular Formula: C27H34N6O3S
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.24
• IUPAC Name: 4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(N(C)C)cc2)cc1C
• InChI: InChI=1S/C27H34N6O3S/c1-15-8-11-19(14-16(15)2)33(26(36)23-20(28)21(24(29)34)31-37-23)22(25(35)30-27(3,4)5)17-9-12-18(13-10-17)32(6)7/h8-14,22H,28H2,1-7H3,(H2,29,34)(H,30,35)/t22-/m1/s1
• InChIKey: SLTSGYGFOKYHJY-JOCHJYFZSA-N
• XLogP: 3.81
• TPSA: 134.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 40601488) is 4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(N(C)C)cc2)cc1C.

What is the InChIKey of 4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is SLTSGYGFOKYHJY-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-15-8-11-19(14-16(15)2)33(26(36)23-20(28)21(24(29)34)31-37-23)22(25(35)30-27(3,4)5)17-9-12-18(13-10-17)32(6)7/h8-14,22H,28H2,1-7H3,(H2,29,34)(H,30,35)/t22-/m1/s1.

What are the key properties of 4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 522.68 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40601488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).