N,N-dimethyl-4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide;propane;4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid

C47H57N13O5S2 — CID 158487116

About N,N-dimethyl-4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide;propane;4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid

N,N-dimethyl-4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide;propane;4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid (PubChem CID 158487116) has the molecular formula C47H57N13O5S2 and a molecular weight of 948.19 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide;propane;4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide;propane;4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid
• PubChem CID: 158487116
• Molecular Formula: C47H57N13O5S2
• Molecular Weight: 948.19 g/mol
• Exact Mass: 947.40
• IUPAC Name: N,N-dimethyl-4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide;propane;4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid
• SMILES: CC(C)c1noc(C2CCN(c3nn4cc(-c5ccc(C(=O)N(C)C)cc5)nc4s3)CC2)n1.CC(C)c1noc(C2CCN(c3nn4cc(-c5ccc(C(=O)O)cc5)nc4s3)CC2)n1.CCC
• InChI: InChI=1S/C23H27N7O2S.C21H22N6O3S.C3H8/c1-14(2)19-25-20(32-27-19)16-9-11-29(12-10-16)23-26-30-13-18(24-22(30)33-23)15-5-7-17(8-6-15)21(31)28(3)4;1-12(2)17-23-18(30-25-17)14-7-9-26(10-8-14)21-24-27-11-16(22-20(27)31-21)13-3-5-15(6-4-13)19(28)29;1-3-2/h5-8,13-14,16H,9-12H2,1-4H3;3-6,11-12,14H,7-10H2,1-2H3,(H,28,29);3H2,1-2H3
• InChIKey: HIFSCEMAHKODDJ-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 202.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.19
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide;propane;4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?

The IUPAC name of N,N-dimethyl-4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide;propane;4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid (CID 158487116) is N,N-dimethyl-4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide;propane;4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid.

What is the SMILES notation for N,N-dimethyl-4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide;propane;4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?

The canonical SMILES for N,N-dimethyl-4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide;propane;4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid is CC(C)c1noc(C2CCN(c3nn4cc(-c5ccc(C(=O)N(C)C)cc5)nc4s3)CC2)n1.CC(C)c1noc(C2CCN(c3nn4cc(-c5ccc(C(=O)O)cc5)nc4s3)CC2)n1.CCC.

What is the InChIKey of N,N-dimethyl-4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide;propane;4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?

The InChIKey is HIFSCEMAHKODDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S.C21H22N6O3S.C3H8/c1-14(2)19-25-20(32-27-19)16-9-11-29(12-10-16)23-26-30-13-18(24-22(30)33-23)15-5-7-17(8-6-15)21(31)28(3)4;1-12(2)17-23-18(30-25-17)14-7-9-26(10-8-14)21-24-27-11-16(22-20(27)31-21)13-3-5-15(6-4-13)19(28)29;1-3-2/h5-8,13-14,16H,9-12H2,1-4H3;3-6,11-12,14H,7-10H2,1-2H3,(H,28,29);3H2,1-2H3.

What are the key properties of N,N-dimethyl-4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide;propane;4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?

N,N-dimethyl-4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide;propane;4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid has a molecular weight of 948.19 g/mol, XLogP of 9.51, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide;propane;4-[2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid is sourced from PubChem (CID 158487116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).