2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole

C19H18N6S — CID 178051151

IUPAC2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole
SMILESC#Cc1cc(-c2nn3cc(C4CCNCC4)nc3s2)cc2cn(C)nc12
InChIInChI=1S/C19H18N6S/c1-3-12-8-14(9-15-10-24(2)22-17(12)15)18-23-25-11-16(21-19(25)26-18)13-4-6-20-7-5-13/h1,8-11,13,20H,4-7H2,2H3
InChIKeyWMIGPXGSWBCART-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.79
Rot. Bonds2

About 2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole

2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 178051151) has the molecular formula C19H18N6S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID178051151
Molecular FormulaC19H18N6S
Molecular Weight362.46 g/mol
Exact Mass362.13
IUPAC Name2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole
SMILESC#Cc1cc(-c2nn3cc(C4CCNCC4)nc3s2)cc2cn(C)nc12
InChIInChI=1S/C19H18N6S/c1-3-12-8-14(9-15-10-24(2)22-17(12)15)18-23-25-11-16(21-19(25)26-18)13-4-6-20-7-5-13/h1,8-11,13,20H,4-7H2,2H3
InChIKeyWMIGPXGSWBCART-UHFFFAOYSA-N
XLogP2.79
TPSA60.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole (CID 178051151) is 2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole is C#Cc1cc(-c2nn3cc(C4CCNCC4)nc3s2)cc2cn(C)nc12.
What is the InChIKey of 2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is WMIGPXGSWBCART-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6S/c1-3-12-8-14(9-15-10-24(2)22-17(12)15)18-23-25-11-16(21-19(25)26-18)13-4-6-20-7-5-13/h1,8-11,13,20H,4-7H2,2H3.
What are the key properties of 2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole?
2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 362.46 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethynyl-2-methylindazol-5-yl)-6-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 178051151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).