4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide

C25H26N6O5S — CID 3180518

About 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3180518) has the molecular formula C25H26N6O5S and a molecular weight of 522.59 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3180518
• Molecular Formula: C25H26N6O5S
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.17
• IUPAC Name: 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCCO3)C(C(=O)NC2CCCC2)c2ccncc2)c1N
• InChI: InChI=1S/C25H26N6O5S/c26-19-20(23(27)32)30-37-22(19)25(34)31(16-5-6-17-18(13-16)36-12-11-35-17)21(14-7-9-28-10-8-14)24(33)29-15-3-1-2-4-15/h5-10,13,15,21H,1-4,11-12,26H2,(H2,27,32)(H,29,33)
• InChIKey: LHPPUIMZSHLSJJ-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 162.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide (CID 3180518) is 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCCO3)C(C(=O)NC2CCCC2)c2ccncc2)c1N.

What is the InChIKey of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is LHPPUIMZSHLSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5S/c26-19-20(23(27)32)30-37-22(19)25(34)31(16-5-6-17-18(13-16)36-12-11-35-17)21(14-7-9-28-10-8-14)24(33)29-15-3-1-2-4-15/h5-10,13,15,21H,1-4,11-12,26H2,(H2,27,32)(H,29,33).

What are the key properties of 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 522.59 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3180518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).