8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

C21H25N5OS — CID 58203779

IUPAC8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCNCC3)ccc1-2
InChIInChI=1S/C21H25N5OS/c1-13(2)26-20(23-12-24-26)21-25-19-16-4-3-15(14-5-8-22-9-6-14)11-17(16)27-10-7-18(19)28-21/h3-4,11-14,22H,5-10H2,1-2H3
InChIKeyXHMVOBSFHGIYQZ-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.05
Rot. Bonds3

About 8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 58203779) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID58203779
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCNCC3)ccc1-2
InChIInChI=1S/C21H25N5OS/c1-13(2)26-20(23-12-24-26)21-25-19-16-4-3-15(14-5-8-22-9-6-14)11-17(16)27-10-7-18(19)28-21/h3-4,11-14,22H,5-10H2,1-2H3
InChIKeyXHMVOBSFHGIYQZ-UHFFFAOYSA-N
XLogP4.05
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The IUPAC name of 8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 58203779) is 8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.
What is the SMILES notation for 8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The canonical SMILES for 8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCNCC3)ccc1-2.
What is the InChIKey of 8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is XHMVOBSFHGIYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-13(2)26-20(23-12-24-26)21-25-19-16-4-3-15(14-5-8-22-9-6-14)11-17(16)27-10-7-18(19)28-21/h3-4,11-14,22H,5-10H2,1-2H3.
What are the key properties of 8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole has a molecular weight of 395.53 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 58203779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).