1-[(R)-(3-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide

C18H21ClN5O2S+ — CID 7105225

About 1-[(R)-(3-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide

1-[(R)-(3-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 7105225) has the molecular formula C18H21ClN5O2S+ and a molecular weight of 406.92 g/mol. Its IUPAC name is 1-[(R)-(3-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(R)-(3-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide
• PubChem CID: 7105225
• Molecular Formula: C18H21ClN5O2S+
• Molecular Weight: 406.92 g/mol
• Exact Mass: 406.11
• IUPAC Name: 1-[(R)-(3-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide
• SMILES: Cc1nc2sc([C@@H](c3cccc(Cl)c3)[NH+]3CCC(C(N)=O)CC3)c(O)n2n1
• InChI: InChI=1S/C18H20ClN5O2S/c1-10-21-18-24(22-10)17(26)15(27-18)14(12-3-2-4-13(19)9-12)23-7-5-11(6-8-23)16(20)25/h2-4,9,11,14,26H,5-8H2,1H3,(H2,20,25)/p+1/t14-/m1/s1
• InChIKey: TVWAQLCFFGXYGA-CQSZACIVSA-O
• XLogP: 1.33
• TPSA: 97.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.92
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide?

The IUPAC name of 1-[(R)-(3-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide (CID 7105225) is 1-[(R)-(3-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide.

What is the SMILES notation for 1-[(R)-(3-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide?

The canonical SMILES for 1-[(R)-(3-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide is Cc1nc2sc([C@@H](c3cccc(Cl)c3)[NH+]3CCC(C(N)=O)CC3)c(O)n2n1.

What is the InChIKey of 1-[(R)-(3-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide?

The InChIKey is TVWAQLCFFGXYGA-CQSZACIVSA-O. The full InChI is InChI=1S/C18H20ClN5O2S/c1-10-21-18-24(22-10)17(26)15(27-18)14(12-3-2-4-13(19)9-12)23-7-5-11(6-8-23)16(20)25/h2-4,9,11,14,26H,5-8H2,1H3,(H2,20,25)/p+1/t14-/m1/s1.

What are the key properties of 1-[(R)-(3-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide?

1-[(R)-(3-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 406.92 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(R)-(3-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7105225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).