N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine

C27H25ClN6OS2 — CID 143219806

About N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine

N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine (PubChem CID 143219806) has the molecular formula C27H25ClN6OS2 and a molecular weight of 549.13 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine
• PubChem CID: 143219806
• Molecular Formula: C27H25ClN6OS2
• Molecular Weight: 549.13 g/mol
• Exact Mass: 548.12
• IUPAC Name: N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine
• SMILES: C=S(=O)(c1ccc(Cl)cc1)N1CCC(Nc2nccc(-c3c(-c4ccccc4)nc4sccn34)n2)CC1
• InChI: InChI=1S/C27H25ClN6OS2/c1-37(35,22-9-7-20(28)8-10-22)33-15-12-21(13-16-33)30-26-29-14-11-23(31-26)25-24(19-5-3-2-4-6-19)32-27-34(25)17-18-36-27/h2-11,14,17-18,21H,1,12-13,15-16H2,(H,29,30,31)
• InChIKey: BEZBADZIBMZOLW-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.13
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine?

The IUPAC name of N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine (CID 143219806) is N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine is C=S(=O)(c1ccc(Cl)cc1)N1CCC(Nc2nccc(-c3c(-c4ccccc4)nc4sccn34)n2)CC1.

What is the InChIKey of N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine?

The InChIKey is BEZBADZIBMZOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6OS2/c1-37(35,22-9-7-20(28)8-10-22)33-15-12-21(13-16-33)30-26-29-14-11-23(31-26)25-24(19-5-3-2-4-6-19)32-27-34(25)17-18-36-27/h2-11,14,17-18,21H,1,12-13,15-16H2,(H,29,30,31).

What are the key properties of N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine?

N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine has a molecular weight of 549.13 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 143219806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).