4-amino-5-N-tert-butyl-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide

C21H28N6O3S — CID 3180436

About 4-amino-5-N-tert-butyl-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-tert-butyl-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3180436) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-amino-5-N-tert-butyl-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-tert-butyl-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3180436
• Molecular Formula: C21H28N6O3S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.19
• IUPAC Name: 4-amino-5-N-tert-butyl-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: CC(C)(C)N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccncc1
• InChI: InChI=1S/C21H28N6O3S/c1-21(2,3)27(20(30)17-14(22)15(18(23)28)26-31-17)16(12-8-10-24-11-9-12)19(29)25-13-6-4-5-7-13/h8-11,13,16H,4-7,22H2,1-3H3,(H2,23,28)(H,25,29)
• InChIKey: BSHQYUJJESQFPR-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 144.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-tert-butyl-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-tert-butyl-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3180436) is 4-amino-5-N-tert-butyl-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-tert-butyl-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-tert-butyl-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide is CC(C)(C)N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccncc1.

What is the InChIKey of 4-amino-5-N-tert-butyl-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is BSHQYUJJESQFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-21(2,3)27(20(30)17-14(22)15(18(23)28)26-31-17)16(12-8-10-24-11-9-12)19(29)25-13-6-4-5-7-13/h8-11,13,16H,4-7,22H2,1-3H3,(H2,23,28)(H,25,29).

What are the key properties of 4-amino-5-N-tert-butyl-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-tert-butyl-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 444.56 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-tert-butyl-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3180436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).