1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea

C15H20N4O4S — CID 75410984

IUPAC1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea
SMILESCCNC(=O)NC[C@H]1COCc2nc3cc(S(C)(=O)=O)ccc3n21
InChIInChI=1S/C15H20N4O4S/c1-3-16-15(20)17-7-10-8-23-9-14-18-12-6-11(24(2,21)22)4-5-13(12)19(10)14/h4-6,10H,3,7-9H2,1-2H3,(H2,16,17,20)/t10-/m0/s1
InChIKeyLXZSLIUHCOTTMP-JTQLQIEISA-N
MW352.42 g/mol
LogP0.83
Rot. Bonds4

About 1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea

1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea (PubChem CID 75410984) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea
PubChem CID75410984
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Name1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea
SMILESCCNC(=O)NC[C@H]1COCc2nc3cc(S(C)(=O)=O)ccc3n21
InChIInChI=1S/C15H20N4O4S/c1-3-16-15(20)17-7-10-8-23-9-14-18-12-6-11(24(2,21)22)4-5-13(12)19(10)14/h4-6,10H,3,7-9H2,1-2H3,(H2,16,17,20)/t10-/m0/s1
InChIKeyLXZSLIUHCOTTMP-JTQLQIEISA-N
XLogP0.83
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-[[(4S)-7-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea
CID 97423461
1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone
CID 162797853
N-[(3-fluoro-4-pyridinyl)methyl]-1-[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methanamine
CID 75411194
1-(8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine
CID 162797887
N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide
CID 97423465
N-[(8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methyl]-2-phenylacetamide
CID 162798471
N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]pyridine-2-carboxamide
CID 75410908
methyl (4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
CID 75410920
N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-ylmethyl)benzamide
CID 163032802
N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 75410913
N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-ylmethyl)benzenesulfonamide
CID 162798396
N-[4-[[[(4S)-8-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methylamino]methyl]phenyl]acetamide
CID 75411226

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea (CID 75410984) is 1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea is CCNC(=O)NC[C@H]1COCc2nc3cc(S(C)(=O)=O)ccc3n21.
What is the InChIKey of 1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea?
The InChIKey is LXZSLIUHCOTTMP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-3-16-15(20)17-7-10-8-23-9-14-18-12-6-11(24(2,21)22)4-5-13(12)19(10)14/h4-6,10H,3,7-9H2,1-2H3,(H2,16,17,20)/t10-/m0/s1.
What are the key properties of 1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea?
1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea has a molecular weight of 352.42 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(4S)-8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea is sourced from PubChem (CID 75410984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).