4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine

C28H27N6O5S2- — CID 159952959

About 4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine

4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 159952959) has the molecular formula C28H27N6O5S2- and a molecular weight of 591.70 g/mol. Its IUPAC name is 4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
• PubChem CID: 159952959
• Molecular Formula: C28H27N6O5S2-
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.15
• IUPAC Name: 4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
• SMILES: COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)c1.O=C(O)c1ccc(S(=O)[O-])cc1
• InChI: InChI=1S/C21H22N6OS.C7H6O4S/c1-28-16-6-2-4-14(12-16)18-19(27-10-11-29-21(27)26-18)17-7-9-23-20(25-17)24-15-5-3-8-22-13-15;8-7(9)5-1-3-6(4-2-5)12(10)11/h2,4,6-7,9-12,15,22H,3,5,8,13H2,1H3,(H,23,24,25);1-4H,(H,8,9)(H,10,11)/p-1/t15-;/m1./s1
• InChIKey: ZSNPXOHHXZAVNP-XFULWGLBSA-M
• XLogP: 4.32
• TPSA: 153.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine (CID 159952959) is 4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine is COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)c1.O=C(O)c1ccc(S(=O)[O-])cc1.

What is the InChIKey of 4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?

The InChIKey is ZSNPXOHHXZAVNP-XFULWGLBSA-M. The full InChI is InChI=1S/C21H22N6OS.C7H6O4S/c1-28-16-6-2-4-14(12-16)18-19(27-10-11-29-21(27)26-18)17-7-9-23-20(25-17)24-15-5-3-8-22-13-15;8-7(9)5-1-3-6(4-2-5)12(10)11/h2,4,6-7,9-12,15,22H,3,5,8,13H2,1H3,(H,23,24,25);1-4H,(H,8,9)(H,10,11)/p-1/t15-;/m1./s1.

What are the key properties of 4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?

4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 591.70 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carboxybenzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 159952959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).