sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide

C27H33N4NaO7S2 — CID 160976378

About sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide

sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide (PubChem CID 160976378) has the molecular formula C27H33N4NaO7S2 and a molecular weight of 612.71 g/mol. Its IUPAC name is sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide
• PubChem CID: 160976378
• Molecular Formula: C27H33N4NaO7S2
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.17
• IUPAC Name: sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide
• SMILES: COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N4CCC(C(=O)O)CC4)cc3)sc2n1.[Na+].[OH-]
• InChI: InChI=1S/C27H32N4O6S2.Na.H2O/c1-37-23-11-10-22-25(29-23)38-27(28-22)30-24(32)21(16-17-4-2-3-5-17)18-6-8-20(9-7-18)39(35,36)31-14-12-19(13-15-31)26(33)34;;/h6-11,17,19,21H,2-5,12-16H2,1H3,(H,33,34)(H,28,30,32);;1H2/q;+1;/p-1
• InChIKey: SYXRLCSXUSNNIC-UHFFFAOYSA-M
• XLogP: 1.32
• TPSA: 168.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide?

The IUPAC name of sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide (CID 160976378) is sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide?

The canonical SMILES for sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide is COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N4CCC(C(=O)O)CC4)cc3)sc2n1.[Na+].[OH-].

What is the InChIKey of sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide?

The InChIKey is SYXRLCSXUSNNIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H32N4O6S2.Na.H2O/c1-37-23-11-10-22-25(29-23)38-27(28-22)30-24(32)21(16-17-4-2-3-5-17)18-6-8-20(9-7-18)39(35,36)31-14-12-19(13-15-31)26(33)34;;/h6-11,17,19,21H,2-5,12-16H2,1H3,(H,33,34)(H,28,30,32);;1H2/q;+1;/p-1.

What are the key properties of sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide?

sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide has a molecular weight of 612.71 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide is sourced from PubChem (CID 160976378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).