6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one

C30H33N5O5 — CID 42788118

IUPAC6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCC(C)(C)c1ccc2c(c1)N(Cc1nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)co1)C(=O)CO2
InChIInChI=1S/C30H33N5O5/c1-4-30(2,3)19-9-10-25-24(15-19)34(27(36)18-39-25)16-26-31-22(17-40-26)28(37)33-13-11-20(12-14-33)35-23-8-6-5-7-21(23)32-29(35)38/h5-10,15,17,20H,4,11-14,16,18H2,1-3H3,(H,32,38)
InChIKeyGHNJLRLZMMJKTL-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.41
Rot. Bonds6

About 6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one

6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 42788118) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID42788118
Molecular FormulaC30H33N5O5
Molecular Weight543.62 g/mol
Exact Mass543.25
IUPAC Name6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCC(C)(C)c1ccc2c(c1)N(Cc1nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)co1)C(=O)CO2
InChIInChI=1S/C30H33N5O5/c1-4-30(2,3)19-9-10-25-24(15-19)34(27(36)18-39-25)16-26-31-22(17-40-26)28(37)33-13-11-20(12-14-33)35-23-8-6-5-7-21(23)32-29(35)38/h5-10,15,17,20H,4,11-14,16,18H2,1-3H3,(H,32,38)
InChIKeyGHNJLRLZMMJKTL-UHFFFAOYSA-N
XLogP4.41
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one
CID 3665522
ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 4658038
4-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 17409754
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
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-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 3471053
3-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431925
3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 119696094
4-[3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 62705176
3-[1-[2-(aminomethyl)-2-ethylbutanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172967992
3-[1-(2-ethylcyclopentanecarbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968110
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42788101

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one (CID 42788118) is 6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one is CCC(C)(C)c1ccc2c(c1)N(Cc1nc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)co1)C(=O)CO2.
What is the InChIKey of 6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is GHNJLRLZMMJKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-4-30(2,3)19-9-10-25-24(15-19)34(27(36)18-39-25)16-26-31-22(17-40-26)28(37)33-13-11-20(12-14-33)35-23-8-6-5-7-21(23)32-29(35)38/h5-10,15,17,20H,4,11-14,16,18H2,1-3H3,(H,32,38).
What are the key properties of 6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 543.62 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 42788118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).