4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole

C18H21N5S — CID 53192086

IUPAC4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESCc1ncsc1CN1CCCC(c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C18H21N5S/c1-13-16(24-12-19-13)11-23-9-5-8-15(10-23)18-20-17(21-22-18)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3,(H,20,21,22)
InChIKeyRQVLBLYCWMNRFA-UHFFFAOYSA-N
MW339.47 g/mol
LogP3.62
Rot. Bonds4

About 4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole

4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 53192086) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID53192086
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESCc1ncsc1CN1CCCC(c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C18H21N5S/c1-13-16(24-12-19-13)11-23-9-5-8-15(10-23)18-20-17(21-22-18)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3,(H,20,21,22)
InChIKeyRQVLBLYCWMNRFA-UHFFFAOYSA-N
XLogP3.62
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole (CID 53192086) is 4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole is Cc1ncsc1CN1CCCC(c2nc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of 4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is RQVLBLYCWMNRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S/c1-13-16(24-12-19-13)11-23-9-5-8-15(10-23)18-20-17(21-22-18)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3,(H,20,21,22).
What are the key properties of 4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole?
4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 339.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 53192086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).