1-[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone;N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine;1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine

C74H55ClFN17O10S4 — CID 89419121

About 1-[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone;N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine;1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine

1-[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone;N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine;1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine (PubChem CID 89419121) has the molecular formula C74H55ClFN17O10S4 and a molecular weight of 1525.08 g/mol. Its IUPAC name is 1-[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone;N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine;1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine.

Molecular Properties

• Compound Name: 1-[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone;N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine;1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine
• PubChem CID: 89419121
• Molecular Formula: C74H55ClFN17O10S4
• Molecular Weight: 1525.08 g/mol
• Exact Mass: 1523.29
• IUPAC Name: 1-[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone;N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine;1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine
• SMILES: CC(=O)c1cccc(-c2cnc3sc(NCc4ccc5c(c4)OCO5)nn23)c1.COc1ccc(-c2cnc3sc(C(Cc4ccc5c(c4)OCO5)(c4ccc5c(c4)OCO5)N(N)c4nn5c(-c6cccc(F)c6)cnc5s4)nn23)cn1.Clc1cccc(-c2cnc3sc(NCc4ccc5c(c4)OCO5)nn23)c1
• InChI: InChI=1S/C36H26FN9O5S2.C20H16N4O3S.C18H13ClN4O2S/c1-47-31-10-6-22(15-39-31)26-17-40-33-44(26)42-32(52-33)36(23-7-9-28-30(13-23)51-19-49-28,14-20-5-8-27-29(11-20)50-18-48-27)46(38)35-43-45-25(16-41-34(45)53-35)21-3-2-4-24(37)12-21;1-12(25)14-3-2-4-15(8-14)16-10-22-20-24(16)23-19(28-20)21-9-13-5-6-17-18(7-13)27-11-26-17;19-13-3-1-2-12(7-13)14-9-21-18-23(14)22-17(26-18)20-8-11-4-5-15-16(6-11)25-10-24-15/h2-13,15-17H,14,18-19,38H2,1H3;2-8,10H,9,11H2,1H3,(H,21,23);1-7,9H,8,10H2,(H,20,22)
• InChIKey: MNVOGOYTPROREJ-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 287.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1525.08
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone;N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine;1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine?

The IUPAC name of 1-[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone;N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine;1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine (CID 89419121) is 1-[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone;N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine;1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine.

What is the SMILES notation for 1-[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone;N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine;1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine?

The canonical SMILES for 1-[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone;N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine;1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine is CC(=O)c1cccc(-c2cnc3sc(NCc4ccc5c(c4)OCO5)nn23)c1.COc1ccc(-c2cnc3sc(C(Cc4ccc5c(c4)OCO5)(c4ccc5c(c4)OCO5)N(N)c4nn5c(-c6cccc(F)c6)cnc5s4)nn23)cn1.Clc1cccc(-c2cnc3sc(NCc4ccc5c(c4)OCO5)nn23)c1.

What is the InChIKey of 1-[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone;N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine;1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine?

The InChIKey is MNVOGOYTPROREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26FN9O5S2.C20H16N4O3S.C18H13ClN4O2S/c1-47-31-10-6-22(15-39-31)26-17-40-33-44(26)42-32(52-33)36(23-7-9-28-30(13-23)51-19-49-28,14-20-5-8-27-29(11-20)50-18-48-27)46(38)35-43-45-25(16-41-34(45)53-35)21-3-2-4-24(37)12-21;1-12(25)14-3-2-4-15(8-14)16-10-22-20-24(16)23-19(28-20)21-9-13-5-6-17-18(7-13)27-11-26-17;19-13-3-1-2-12(7-13)14-9-21-18-23(14)22-17(26-18)20-8-11-4-5-15-16(6-11)25-10-24-15/h2-13,15-17H,14,18-19,38H2,1H3;2-8,10H,9,11H2,1H3,(H,21,23);1-7,9H,8,10H2,(H,20,22).

What are the key properties of 1-[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone;N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine;1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine?

1-[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone;N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine;1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine has a molecular weight of 1525.08 g/mol, XLogP of 14.55, 18 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone;N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine;1-[1,2-bis(1,3-benzodioxol-5-yl)-1-[5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethyl]-1-[5-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine is sourced from PubChem (CID 89419121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).