N-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide

C25H24FN3O5S — CID 93321171

IUPACN-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1csc(CN2C(=O)COc3ccc(C(=O)COc4cccc(F)c4)cc32)n1
InChIInChI=1S/C25H24FN3O5S/c1-3-15(2)27-25(32)19-14-35-23(28-19)11-29-20-9-16(7-8-22(20)34-13-24(29)31)21(30)12-33-18-6-4-5-17(26)10-18/h4-10,14-15H,3,11-13H2,1-2H3,(H,27,32)/t15-/m0/s1
InChIKeyDTNUHDYQFZHXLQ-HNNXBMFYSA-N
MW497.55 g/mol
LogP4.00
Rot. Bonds9

About N-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide

N-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 93321171) has the molecular formula C25H24FN3O5S and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID93321171
Molecular FormulaC25H24FN3O5S
Molecular Weight497.55 g/mol
Exact Mass497.14
IUPAC NameN-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1csc(CN2C(=O)COc3ccc(C(=O)COc4cccc(F)c4)cc32)n1
InChIInChI=1S/C25H24FN3O5S/c1-3-15(2)27-25(32)19-14-35-23(28-19)11-29-20-9-16(7-8-22(20)34-13-24(29)31)21(30)12-33-18-6-4-5-17(26)10-18/h4-10,14-15H,3,11-13H2,1-2H3,(H,27,32)/t15-/m0/s1
InChIKeyDTNUHDYQFZHXLQ-HNNXBMFYSA-N
XLogP4.00
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-ethyl-N-methyl-2-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 46035469
N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 93319013
N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 7416931
N-butan-2-yl-5-[[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034501
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4648127
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7283745
N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846372
N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42846560
N-butan-2-yl-2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetamide
CID 42846750
2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7417660
4-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 42846882
2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide
CID 42847057

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is N-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide is CC[C@H](C)NC(=O)c1csc(CN2C(=O)COc3ccc(C(=O)COc4cccc(F)c4)cc32)n1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DTNUHDYQFZHXLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24FN3O5S/c1-3-15(2)27-25(32)19-14-35-23(28-19)11-29-20-9-16(7-8-22(20)34-13-24(29)31)21(30)12-33-18-6-4-5-17(26)10-18/h4-10,14-15H,3,11-13H2,1-2H3,(H,27,32)/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide?
N-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93321171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).