2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide

C24H32N4O3S — CID 4110036

IUPAC2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)N(Cc1nc(C(=O)NCCN3CCCCC3)cs1)C(=O)CO2
InChIInChI=1S/C24H32N4O3S/c1-24(2,3)17-7-8-20-19(13-17)28(22(29)15-31-20)14-21-26-18(16-32-21)23(30)25-9-12-27-10-5-4-6-11-27/h7-8,13,16H,4-6,9-12,14-15H2,1-3H3,(H,25,30)
InChIKeyVSPYIOKMYTVJSU-UHFFFAOYSA-N
MW456.61 g/mol
LogP3.58
Rot. Bonds6

About 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide

2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 4110036) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID4110036
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)N(Cc1nc(C(=O)NCCN3CCCCC3)cs1)C(=O)CO2
InChIInChI=1S/C24H32N4O3S/c1-24(2,3)17-7-8-20-19(13-17)28(22(29)15-31-20)14-21-26-18(16-32-21)23(30)25-9-12-27-10-5-4-6-11-27/h7-8,13,16H,4-6,9-12,14-15H2,1-3H3,(H,25,30)
InChIKeyVSPYIOKMYTVJSU-UHFFFAOYSA-N
XLogP3.58
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 4048653
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4648127
N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 4586031
N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3660976
6-tert-butyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 3669254
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide
CID 3570488
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 42788102
N-(furan-2-ylmethyl)-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 42788043
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]methyl]-6-(2-methylbutan-2-yl)-1,4-benzoxazin-3-one
CID 4145466
2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 118067559
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42788101
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 3471053

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide (CID 4110036) is 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide is CC(C)(C)c1ccc2c(c1)N(Cc1nc(C(=O)NCCN3CCCCC3)cs1)C(=O)CO2.
What is the InChIKey of 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VSPYIOKMYTVJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-24(2,3)17-7-8-20-19(13-17)28(22(29)15-31-20)14-21-26-18(16-32-21)23(30)25-9-12-27-10-5-4-6-11-27/h7-8,13,16H,4-6,9-12,14-15H2,1-3H3,(H,25,30).
What are the key properties of 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 456.61 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4110036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).