2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide

C20H24N6OS — CID 169375153

About 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide

2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 169375153) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide
• PubChem CID: 169375153
• Molecular Formula: C20H24N6OS
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.17
• IUPAC Name: 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide
• SMILES: NC1=NC2(CCCCC2)N(c2ccccc2C(=O)NCc2cccs2)C(N)=N1
• InChI: InChI=1S/C20H24N6OS/c21-18-24-19(22)26(20(25-18)10-4-1-5-11-20)16-9-3-2-8-15(16)17(27)23-13-14-7-6-12-28-14/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,23,27)(H4,21,22,24,25)
• InChIKey: XRKKGADHXWPBIQ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 109.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide?

The IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide (CID 169375153) is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide.

What is the SMILES notation for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide?

The canonical SMILES for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide is NC1=NC2(CCCCC2)N(c2ccccc2C(=O)NCc2cccs2)C(N)=N1.

What is the InChIKey of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide?

The InChIKey is XRKKGADHXWPBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c21-18-24-19(22)26(20(25-18)10-4-1-5-11-20)16-9-3-2-8-15(16)17(27)23-13-14-7-6-12-28-14/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,23,27)(H4,21,22,24,25).

What are the key properties of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide?

2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 396.52 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 169375153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).