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

C18H21N3O3S — CID 4586031

IUPACN-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc2c(c1)N(Cc1nc(C(=O)NC(C)(C)C)cs1)C(=O)CO2
InChIInChI=1S/C18H21N3O3S/c1-11-5-6-14-13(7-11)21(16(22)9-24-14)8-15-19-12(10-25-15)17(23)20-18(2,3)4/h5-7,10H,8-9H2,1-4H3,(H,20,23)
InChIKeyXDGBLZKZBAZZOE-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.91
Rot. Bonds3

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

N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 4586031) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID4586031
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc2c(c1)N(Cc1nc(C(=O)NC(C)(C)C)cs1)C(=O)CO2
InChIInChI=1S/C18H21N3O3S/c1-11-5-6-14-13(7-11)21(16(22)9-24-14)8-15-19-12(10-25-15)17(23)20-18(2,3)4/h5-7,10H,8-9H2,1-4H3,(H,20,23)
InChIKeyXDGBLZKZBAZZOE-UHFFFAOYSA-N
XLogP2.91
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7283745
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-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4648127
N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 7416931
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 4110036
4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 3373754
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
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 4145467
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
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4580292
N-(furan-2-ylmethyl)-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 4573559

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide (CID 4586031) is N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide is Cc1ccc2c(c1)N(Cc1nc(C(=O)NC(C)(C)C)cs1)C(=O)CO2.
What is the InChIKey of N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XDGBLZKZBAZZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-11-5-6-14-13(7-11)21(16(22)9-24-14)8-15-19-12(10-25-15)17(23)20-18(2,3)4/h5-7,10H,8-9H2,1-4H3,(H,20,23).
What are the key properties of N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide?
N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4586031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).