ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate

C17H19N5O3S — CID 170755402

About ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate

ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 170755402) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate
• PubChem CID: 170755402
• Molecular Formula: C17H19N5O3S
• Molecular Weight: 373.44 g/mol
• Exact Mass: 373.12
• IUPAC Name: ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate
• SMILES: CCOC(=O)C1CN(C(=O)c2cncs2)CC12CN(c1ncccn1)C2
• InChI: InChI=1S/C17H19N5O3S/c1-2-25-15(24)12-7-21(14(23)13-6-18-11-26-13)8-17(12)9-22(10-17)16-19-4-3-5-20-16/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: GVLJLXIPVKNVOH-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 88.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.44
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate?

The IUPAC name of ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate (CID 170755402) is ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate.

What is the SMILES notation for ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate?

The canonical SMILES for ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate is CCOC(=O)C1CN(C(=O)c2cncs2)CC12CN(c1ncccn1)C2.

What is the InChIKey of ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate?

The InChIKey is GVLJLXIPVKNVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-2-25-15(24)12-7-21(14(23)13-6-18-11-26-13)8-17(12)9-22(10-17)16-19-4-3-5-20-16/h3-6,11-12H,2,7-10H2,1H3.

What are the key properties of ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate?

ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 373.44 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 170755402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).