4-amino-5-N-[(1S)-2-(tert-butylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

C26H27N7O3S — CID 40581214

About 4-amino-5-N-[(1S)-2-(tert-butylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-2-(tert-butylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40581214) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(tert-butylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-2-(tert-butylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40581214
• Molecular Formula: C26H27N7O3S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.19
• IUPAC Name: 4-amino-5-N-[(1S)-2-(tert-butylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CC(C)(C)NC(=O)[C@H](c1ccc2ncccc2c1)N(Cc1cccnc1)C(=O)c1snc(C(N)=O)c1N
• InChI: InChI=1S/C26H27N7O3S/c1-26(2,3)31-24(35)21(17-8-9-18-16(12-17)7-5-11-30-18)33(14-15-6-4-10-29-13-15)25(36)22-19(27)20(23(28)34)32-37-22/h4-13,21H,14,27H2,1-3H3,(H2,28,34)(H,31,35)/t21-/m0/s1
• InChIKey: BUSIEGXNBYHQDD-NRFANRHFSA-N
• XLogP: 3.07
• TPSA: 157.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-2-(tert-butylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1S)-2-(tert-butylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 40581214) is 4-amino-5-N-[(1S)-2-(tert-butylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1S)-2-(tert-butylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1S)-2-(tert-butylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is CC(C)(C)NC(=O)[C@H](c1ccc2ncccc2c1)N(Cc1cccnc1)C(=O)c1snc(C(N)=O)c1N.

What is the InChIKey of 4-amino-5-N-[(1S)-2-(tert-butylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is BUSIEGXNBYHQDD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-26(2,3)31-24(35)21(17-8-9-18-16(12-17)7-5-11-30-18)33(14-15-6-4-10-29-13-15)25(36)22-19(27)20(23(28)34)32-37-22/h4-13,21H,14,27H2,1-3H3,(H2,28,34)(H,31,35)/t21-/m0/s1.

What are the key properties of 4-amino-5-N-[(1S)-2-(tert-butylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1S)-2-(tert-butylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 517.62 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1S)-2-(tert-butylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40581214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).