N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C21H22N4O3 — CID 91640008

IUPACN-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc2c(c1)NC(=O)CO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22N4O3/c1-3-12(2)19(20-23-14-6-4-5-7-15(14)24-20)25-21(27)13-8-9-17-16(10-13)22-18(26)11-28-17/h4-10,12,19H,3,11H2,1-2H3,(H,22,26)(H,23,24)(H,25,27)/t12-,19-/m0/s1
InChIKeyQZLGQKSTRVGQFD-BUXKBTBVSA-N
MW378.43 g/mol
LogP3.41
Rot. Bonds5

About N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 91640008) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID91640008
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc2c(c1)NC(=O)CO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22N4O3/c1-3-12(2)19(20-23-14-6-4-5-7-15(14)24-20)25-21(27)13-8-9-17-16(10-13)22-18(26)11-28-17/h4-10,12,19H,3,11H2,1-2H3,(H,22,26)(H,23,24)(H,25,27)/t12-,19-/m0/s1
InChIKeyQZLGQKSTRVGQFD-BUXKBTBVSA-N
XLogP3.41
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide with MolForge

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,4-dimethoxybenzamide
CID 55812543
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,5-difluorobenzamide
CID 51960123
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-ethoxy-4-methoxybenzamide
CID 55814527
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474627
N-[3-(1H-benzimidazol-2-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 39952263
N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 91821558
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 94613930
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 55882295
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide
CID 51966007
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide
CID 55812354
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4H-1,3-benzodioxine-6-carboxamide
CID 96568651

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 91640008) is N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CC[C@H](C)[C@H](NC(=O)c1ccc2c(c1)NC(=O)CO2)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is QZLGQKSTRVGQFD-BUXKBTBVSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-12(2)19(20-23-14-6-4-5-7-15(14)24-20)25-21(27)13-8-9-17-16(10-13)22-18(26)11-28-17/h4-10,12,19H,3,11H2,1-2H3,(H,22,26)(H,23,24)(H,25,27)/t12-,19-/m0/s1.
What are the key properties of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 91640008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).