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

C21H27N3O4 — CID 7499406

IUPACN-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1coc(CN2C(=O)COc3ccc(C(C)(C)C)cc32)n1
InChIInChI=1S/C21H27N3O4/c1-6-13(2)22-20(26)15-11-28-18(23-15)10-24-16-9-14(21(3,4)5)7-8-17(16)27-12-19(24)25/h7-9,11,13H,6,10,12H2,1-5H3,(H,22,26)/t13-/m0/s1
InChIKeyYTWMADMPCRXKTN-ZDUSSCGKSA-N
MW385.46 g/mol
LogP3.43
Rot. Bonds5

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

N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 7499406) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID7499406
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC NameN-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1coc(CN2C(=O)COc3ccc(C(C)(C)C)cc32)n1
InChIInChI=1S/C21H27N3O4/c1-6-13(2)22-20(26)15-11-28-18(23-15)10-24-16-9-14(21(3,4)5)7-8-17(16)27-12-19(24)25/h7-9,11,13H,6,10,12H2,1-5H3,(H,22,26)/t13-/m0/s1
InChIKeyYTWMADMPCRXKTN-ZDUSSCGKSA-N
XLogP3.43
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.43
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-pentyl-1,3-oxazole-4-carboxamide
CID 3570488
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-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 42788102
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 3471053
N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 5061688
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-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 4145467
diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium
CID 7418603
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-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 7418764
5-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-butan-2-ylfuran-2-carboxamide
CID 3446856
N-[(2R)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 1197157

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide (CID 7499406) is N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide is CC[C@H](C)NC(=O)c1coc(CN2C(=O)COc3ccc(C(C)(C)C)cc32)n1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is YTWMADMPCRXKTN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-6-13(2)22-20(26)15-11-28-18(23-15)10-24-16-9-14(21(3,4)5)7-8-17(16)27-12-19(24)25/h7-9,11,13H,6,10,12H2,1-5H3,(H,22,26)/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide?
N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 7499406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).