4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide

C28H26ClN7O3S2 — CID 136649695

About 4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide

4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide (PubChem CID 136649695) has the molecular formula C28H26ClN7O3S2 and a molecular weight of 608.15 g/mol. Its IUPAC name is 4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 136649695
• Molecular Formula: C28H26ClN7O3S2
• Molecular Weight: 608.15 g/mol
• Exact Mass: 607.12
• IUPAC Name: 4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide
• SMILES: NC(=NO)c1ccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCC(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1
• InChI: InChI=1S/C28H26ClN7O3S2/c29-19-8-10-21(11-9-19)41(38,39)22-3-1-2-20(16-22)32-27-31-13-12-23(33-27)25-24(34-28-36(25)14-15-40-28)17-4-6-18(7-5-17)26(30)35-37/h4-15,20,22,37H,1-3,16H2,(H2,30,35)(H,31,32,33)/t20-,22?/m1/s1
• InChIKey: NSPWNDOAMMNWMY-PSDZMVHGSA-N
• XLogP: 5.46
• TPSA: 147.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.15
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide (CID 136649695) is 4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide.

What is the SMILES notation for 4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide?

The canonical SMILES for 4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCC(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1.

What is the InChIKey of 4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide?

The InChIKey is NSPWNDOAMMNWMY-PSDZMVHGSA-N. The full InChI is InChI=1S/C28H26ClN7O3S2/c29-19-8-10-21(11-9-19)41(38,39)22-3-1-2-20(16-22)32-27-31-13-12-23(33-27)25-24(34-28-36(25)14-15-40-28)17-4-6-18(7-5-17)26(30)35-37/h4-15,20,22,37H,1-3,16H2,(H2,30,35)(H,31,32,33)/t20-,22?/m1/s1.

What are the key properties of 4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide?

4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 608.15 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 136649695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).