(4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone

C24H28N4O2S — CID 58203913

IUPAC(4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
SMILESCC(C)(C)C1CCN(C(=O)c2nc3c(s2)CCOc2cc(-c4cn[nH]c4)ccc2-3)CC1
InChIInChI=1S/C24H28N4O2S/c1-24(2,3)17-6-9-28(10-7-17)23(29)22-27-21-18-5-4-15(16-13-25-26-14-16)12-19(18)30-11-8-20(21)31-22/h4-5,12-14,17H,6-11H2,1-3H3,(H,25,26)
InChIKeyVGHIZNUSUAYYDX-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.03
Rot. Bonds2

About (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone

(4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone (PubChem CID 58203913) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
PubChem CID58203913
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name(4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
SMILESCC(C)(C)C1CCN(C(=O)c2nc3c(s2)CCOc2cc(-c4cn[nH]c4)ccc2-3)CC1
InChIInChI=1S/C24H28N4O2S/c1-24(2,3)17-6-9-28(10-7-17)23(29)22-27-21-18-5-4-15(16-13-25-26-14-16)12-19(18)30-11-8-20(21)31-22/h4-5,12-14,17H,6-11H2,1-3H3,(H,25,26)
InChIKeyVGHIZNUSUAYYDX-UHFFFAOYSA-N
XLogP5.03
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone 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 (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
The IUPAC name of (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone (CID 58203913) is (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone.
What is the SMILES notation for (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
The canonical SMILES for (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone is CC(C)(C)C1CCN(C(=O)c2nc3c(s2)CCOc2cc(-c4cn[nH]c4)ccc2-3)CC1.
What is the InChIKey of (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
The InChIKey is VGHIZNUSUAYYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-24(2,3)17-6-9-28(10-7-17)23(29)22-27-21-18-5-4-15(16-13-25-26-14-16)12-19(18)30-11-8-20(21)31-22/h4-5,12-14,17H,6-11H2,1-3H3,(H,25,26).
What are the key properties of (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
(4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone has a molecular weight of 436.58 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone is sourced from PubChem (CID 58203913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).