1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone

C19H26N4O4S — CID 162797853

IUPAC1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCC2COCc3nc4cc(S(C)(=O)=O)ccc4n32)CC1
InChIInChI=1S/C19H26N4O4S/c1-13(24)22-7-5-14(6-8-22)20-10-15-11-27-12-19-21-17-9-16(28(2,25)26)3-4-18(17)23(15)19/h3-4,9,14-15,20H,5-8,10-12H2,1-2H3
InChIKeyNVJQBJXDMAXTBB-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.11
Rot. Bonds4

About 1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone

1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone (PubChem CID 162797853) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone
PubChem CID162797853
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCC2COCc3nc4cc(S(C)(=O)=O)ccc4n32)CC1
InChIInChI=1S/C19H26N4O4S/c1-13(24)22-7-5-14(6-8-22)20-10-15-11-27-12-19-21-17-9-16(28(2,25)26)3-4-18(17)23(15)19/h3-4,9,14-15,20H,5-8,10-12H2,1-2H3
InChIKeyNVJQBJXDMAXTBB-UHFFFAOYSA-N
XLogP1.11
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone (CID 162797853) is 1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NCC2COCc3nc4cc(S(C)(=O)=O)ccc4n32)CC1.
What is the InChIKey of 1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone?
The InChIKey is NVJQBJXDMAXTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-13(24)22-7-5-14(6-8-22)20-10-15-11-27-12-19-21-17-9-16(28(2,25)26)3-4-18(17)23(15)19/h3-4,9,14-15,20H,5-8,10-12H2,1-2H3.
What are the key properties of 1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone?
1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone has a molecular weight of 406.51 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(8-methylsulfonyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 162797853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).