5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole

C19H20N4S — CID 168926776

IUPAC5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole
SMILESCN1CCC(C#Cc2ncc(-c3ccc4cnn(C)c4c3)s2)CC1
InChIInChI=1S/C19H20N4S/c1-22-9-7-14(8-10-22)3-6-19-20-13-18(24-19)15-4-5-16-12-21-23(2)17(16)11-15/h4-5,11-14H,7-10H2,1-2H3
InChIKeyXBUCSOYBDYYRGB-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.39
Rot. Bonds1

About 5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole

5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole (PubChem CID 168926776) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is 5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole
PubChem CID168926776
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC Name5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole
SMILESCN1CCC(C#Cc2ncc(-c3ccc4cnn(C)c4c3)s2)CC1
InChIInChI=1S/C19H20N4S/c1-22-9-7-14(8-10-22)3-6-19-20-13-18(24-19)15-4-5-16-12-21-23(2)17(16)11-15/h4-5,11-14H,7-10H2,1-2H3
InChIKeyXBUCSOYBDYYRGB-UHFFFAOYSA-N
XLogP3.39
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole?
The IUPAC name of 5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole (CID 168926776) is 5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole.
What is the SMILES notation for 5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole?
The canonical SMILES for 5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole is CN1CCC(C#Cc2ncc(-c3ccc4cnn(C)c4c3)s2)CC1.
What is the InChIKey of 5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole?
The InChIKey is XBUCSOYBDYYRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S/c1-22-9-7-14(8-10-22)3-6-19-20-13-18(24-19)15-4-5-16-12-21-23(2)17(16)11-15/h4-5,11-14H,7-10H2,1-2H3.
What are the key properties of 5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole?
5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole has a molecular weight of 336.46 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylindazol-6-yl)-2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazole is sourced from PubChem (CID 168926776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).