diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium

C22H31N4O4+ — CID 7418603

IUPACdiethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium
SMILESCC[NH+](CC)CCC[C@H](C)NC(=O)c1coc(CN2C(=O)COc3ccccc32)n1
InChIInChI=1S/C22H30N4O4/c1-4-25(5-2)12-8-9-16(3)23-22(28)17-14-30-20(24-17)13-26-18-10-6-7-11-19(18)29-15-21(26)27/h6-7,10-11,14,16H,4-5,8-9,12-13,15H2,1-3H3,(H,23,28)/p+1/t16-/m0/s1
InChIKeySYSSQRIFIBLGCS-INIZCTEOSA-O
MW415.51 g/mol
LogP1.42
Rot. Bonds10

About diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium

diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium (PubChem CID 7418603) has the molecular formula C22H31N4O4+ and a molecular weight of 415.51 g/mol. Its IUPAC name is diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium.

Molecular Properties

Compound Namediethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium
PubChem CID7418603
Molecular FormulaC22H31N4O4+
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Namediethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium
SMILESCC[NH+](CC)CCC[C@H](C)NC(=O)c1coc(CN2C(=O)COc3ccccc32)n1
InChIInChI=1S/C22H30N4O4/c1-4-25(5-2)12-8-9-16(3)23-22(28)17-14-30-20(24-17)13-26-18-10-6-7-11-19(18)29-15-21(26)27/h6-7,10-11,14,16H,4-5,8-9,12-13,15H2,1-3H3,(H,23,28)/p+1/t16-/m0/s1
InChIKeySYSSQRIFIBLGCS-INIZCTEOSA-O
XLogP1.42
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
CID 7499406
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 4145467
N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
CID 7413113
2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7417660
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
CID 7430538
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4221499
N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 26362101
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide
CID 3570488
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 7413170
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

Frequently Asked Questions

What is the IUPAC name of diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium?
The IUPAC name of diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium (CID 7418603) is diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium.
What is the SMILES notation for diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium?
The canonical SMILES for diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium is CC[NH+](CC)CCC[C@H](C)NC(=O)c1coc(CN2C(=O)COc3ccccc32)n1.
What is the InChIKey of diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium?
The InChIKey is SYSSQRIFIBLGCS-INIZCTEOSA-O. The full InChI is InChI=1S/C22H30N4O4/c1-4-25(5-2)12-8-9-16(3)23-22(28)17-14-30-20(24-17)13-26-18-10-6-7-11-19(18)29-15-21(26)27/h6-7,10-11,14,16H,4-5,8-9,12-13,15H2,1-3H3,(H,23,28)/p+1/t16-/m0/s1.
What are the key properties of diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium?
diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium has a molecular weight of 415.51 g/mol, XLogP of 1.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium is sourced from PubChem (CID 7418603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).