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

C22H21N3O3S — CID 7283745

IUPAC2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc2c(c1)N(Cc1nc(C(=O)N[C@H](C)c3ccccc3)cs1)C(=O)CO2
InChIInChI=1S/C22H21N3O3S/c1-14-8-9-19-18(10-14)25(21(26)12-28-19)11-20-24-17(13-29-20)22(27)23-15(2)16-6-4-3-5-7-16/h3-10,13,15H,11-12H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyLBSSXHBKIJKGNL-OAHLLOKOSA-N
MW407.50 g/mol
LogP3.87
Rot. Bonds5

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

2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide (PubChem CID 7283745) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
PubChem CID7283745
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc2c(c1)N(Cc1nc(C(=O)N[C@H](C)c3ccccc3)cs1)C(=O)CO2
InChIInChI=1S/C22H21N3O3S/c1-14-8-9-19-18(10-14)25(21(26)12-28-19)11-20-24-17(13-29-20)22(27)23-15(2)16-6-4-3-5-7-16/h3-10,13,15H,11-12H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyLBSSXHBKIJKGNL-OAHLLOKOSA-N
XLogP3.87
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7417660
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 4145467
N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 4586031
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-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4648127
N-(furan-2-ylmethyl)-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 42788043
2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7296677
4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 3373754
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
4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 7413170
N-(furan-2-ylmethyl)-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 4573559
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide (CID 7283745) is 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide is Cc1ccc2c(c1)N(Cc1nc(C(=O)N[C@H](C)c3ccccc3)cs1)C(=O)CO2.
What is the InChIKey of 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LBSSXHBKIJKGNL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-8-9-19-18(10-14)25(21(26)12-28-19)11-20-24-17(13-29-20)22(27)23-15(2)16-6-4-3-5-7-16/h3-10,13,15H,11-12H2,1-2H3,(H,23,27)/t15-/m1/s1.
What are the key properties of 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 7283745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).