2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide

C26H24N6O3S — CID 118061973

About 2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide

2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 118061973) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
• PubChem CID: 118061973
• Molecular Formula: C26H24N6O3S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.16
• IUPAC Name: 2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
• SMILES: NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CCNC(=O)C2)cc1
• InChI: InChI=1S/C26H24N6O3S/c27-23(34)22-25(36-26(30-22)29-20-10-9-17-3-1-2-4-19(17)13-20)31-24(35)18-7-5-16(6-8-18)14-32-12-11-28-21(33)15-32/h1-10,13H,11-12,14-15H2,(H2,27,34)(H,28,33)(H,29,30)(H,31,35)
• InChIKey: DZHVASXHXQNSCO-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 129.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide (CID 118061973) is 2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide is NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CCNC(=O)C2)cc1.

What is the InChIKey of 2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?

The InChIKey is DZHVASXHXQNSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S/c27-23(34)22-25(36-26(30-22)29-20-10-9-17-3-1-2-4-19(17)13-20)31-24(35)18-7-5-16(6-8-18)14-32-12-11-28-21(33)15-32/h1-10,13H,11-12,14-15H2,(H2,27,34)(H,28,33)(H,29,30)(H,31,35).

What are the key properties of 2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide?

2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 500.58 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(naphthalen-2-ylamino)-5-[[4-[(3-oxopiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118061973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).