2-[methyl(naphthalen-2-yl)amino]-5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-1,3-thiazole-4-carboxamide

C26H28N6O2S2 — CID 118062013

About 2-[methyl(naphthalen-2-yl)amino]-5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-1,3-thiazole-4-carboxamide

2-[methyl(naphthalen-2-yl)amino]-5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 118062013) has the molecular formula C26H28N6O2S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 2-[methyl(naphthalen-2-yl)amino]-5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[methyl(naphthalen-2-yl)amino]-5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-1,3-thiazole-4-carboxamide
• PubChem CID: 118062013
• Molecular Formula: C26H28N6O2S2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.17
• IUPAC Name: 2-[methyl(naphthalen-2-yl)amino]-5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-1,3-thiazole-4-carboxamide
• SMILES: CN1CCN(Cc2cc(C(=O)Nc3sc(N(C)c4ccc5ccccc5c4)nc3C(N)=O)cs2)CC1
• InChI: InChI=1S/C26H28N6O2S2/c1-30-9-11-32(12-10-30)15-21-14-19(16-35-21)24(34)29-25-22(23(27)33)28-26(36-25)31(2)20-8-7-17-5-3-4-6-18(17)13-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,27,33)(H,29,34)
• InChIKey: XFXIAWSDDHBFSJ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 94.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[methyl(naphthalen-2-yl)amino]-5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-1,3-thiazole-4-carboxamide (CID 118062013) is 2-[methyl(naphthalen-2-yl)amino]-5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[methyl(naphthalen-2-yl)amino]-5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-1,3-thiazole-4-carboxamide is CN1CCN(Cc2cc(C(=O)Nc3sc(N(C)c4ccc5ccccc5c4)nc3C(N)=O)cs2)CC1.

What is the InChIKey of 2-[methyl(naphthalen-2-yl)amino]-5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-1,3-thiazole-4-carboxamide?

The InChIKey is XFXIAWSDDHBFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S2/c1-30-9-11-32(12-10-30)15-21-14-19(16-35-21)24(34)29-25-22(23(27)33)28-26(36-25)31(2)20-8-7-17-5-3-4-6-18(17)13-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,27,33)(H,29,34).

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

2-[methyl(naphthalen-2-yl)amino]-5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 520.68 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl(naphthalen-2-yl)amino]-5-[[5-[(4-methylpiperazin-1-yl)methyl]thiophene-3-carbonyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118062013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).