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

C22H29N3O3S — CID 4648127

IUPAC2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)C(C)NC(=O)c1csc(CN2C(=O)COc3ccc(C(C)(C)C)cc32)n1
InChIInChI=1S/C22H29N3O3S/c1-13(2)14(3)23-21(27)16-12-29-19(24-16)10-25-17-9-15(22(4,5)6)7-8-18(17)28-11-20(25)26/h7-9,12-14H,10-11H2,1-6H3,(H,23,27)
InChIKeyASVBQGDJGGWQRX-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.14
Rot. Bonds5

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

2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 4648127) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID4648127
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)C(C)NC(=O)c1csc(CN2C(=O)COc3ccc(C(C)(C)C)cc32)n1
InChIInChI=1S/C22H29N3O3S/c1-13(2)14(3)23-21(27)16-12-29-19(24-16)10-25-17-9-15(22(4,5)6)7-8-18(17)28-11-20(25)26/h7-9,12-14H,10-11H2,1-6H3,(H,23,27)
InChIKeyASVBQGDJGGWQRX-UHFFFAOYSA-N
XLogP4.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 4110036
N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 4586031
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7283745
N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
CID 7499406
N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 7416931
2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7417660
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
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
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
N-(furan-2-ylmethyl)-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 42788043
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide
CID 3570488
N-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 93321171

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide (CID 4648127) is 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide is CC(C)C(C)NC(=O)c1csc(CN2C(=O)COc3ccc(C(C)(C)C)cc32)n1.
What is the InChIKey of 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is ASVBQGDJGGWQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-13(2)14(3)23-21(27)16-12-29-19(24-16)10-25-17-9-15(22(4,5)6)7-8-18(17)28-11-20(25)26/h7-9,12-14H,10-11H2,1-6H3,(H,23,27).
What are the key properties of 2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4648127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).