(5S)-2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid

C15H15N5O3S — CID 170756185

About (5S)-2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid

(5S)-2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid (PubChem CID 170756185) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is (5S)-2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid
• PubChem CID: 170756185
• Molecular Formula: C15H15N5O3S
• Molecular Weight: 345.38 g/mol
• Exact Mass: 345.09
• IUPAC Name: (5S)-2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid
• SMILES: O=C(O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(c1ncccn1)C2
• InChI: InChI=1S/C15H15N5O3S/c21-12(11-4-16-9-24-11)19-5-10(13(22)23)15(6-19)7-20(8-15)14-17-2-1-3-18-14/h1-4,9-10H,5-8H2,(H,22,23)/t10-/m0/s1
• InChIKey: JKLVDLSELMGVFO-JTQLQIEISA-N
• XLogP: 0.60
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.38
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5S)-2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid (CID 170756185) is (5S)-2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid.

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

The canonical SMILES for (5S)-2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(c1ncccn1)C2.

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

The InChIKey is JKLVDLSELMGVFO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15N5O3S/c21-12(11-4-16-9-24-11)19-5-10(13(22)23)15(6-19)7-20(8-15)14-17-2-1-3-18-14/h1-4,9-10H,5-8H2,(H,22,23)/t10-/m0/s1.

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

(5S)-2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid has a molecular weight of 345.38 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 170756185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).