[1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate

C23H28N6O4S — CID 176868497

IUPAC[1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate
SMILESNC(=O)OCC1(Nc2nc(N3CCN4c5ccccc5OC[C@@H]4C3)nc3c2[S@@](=O)CC3)CCC1
InChIInChI=1S/C23H28N6O4S/c24-21(30)33-14-23(7-3-8-23)27-20-19-16(6-11-34(19)31)25-22(26-20)28-9-10-29-15(12-28)13-32-18-5-2-1-4-17(18)29/h1-2,4-5,15H,3,6-14H2,(H2,24,30)(H,25,26,27)/t15-,34-/m0/s1
InChIKeyULVNWVKNOQRSEM-GSUGNZJGSA-N
MW484.58 g/mol
LogP1.66
Rot. Bonds5

About [1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate

[1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate (PubChem CID 176868497) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is [1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate.

Molecular Properties

Compound Name[1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate
PubChem CID176868497
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name[1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate
SMILESNC(=O)OCC1(Nc2nc(N3CCN4c5ccccc5OC[C@@H]4C3)nc3c2[S@@](=O)CC3)CCC1
InChIInChI=1S/C23H28N6O4S/c24-21(30)33-14-23(7-3-8-23)27-20-19-16(6-11-34(19)31)25-22(26-20)28-9-10-29-15(12-28)13-32-18-5-2-1-4-17(18)29/h1-2,4-5,15H,3,6-14H2,(H2,24,30)(H,25,26,27)/t15-,34-/m0/s1
InChIKeyULVNWVKNOQRSEM-GSUGNZJGSA-N
XLogP1.66
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate?
The IUPAC name of [1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate (CID 176868497) is [1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate.
What is the SMILES notation for [1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate?
The canonical SMILES for [1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate is NC(=O)OCC1(Nc2nc(N3CCN4c5ccccc5OC[C@@H]4C3)nc3c2[S@@](=O)CC3)CCC1.
What is the InChIKey of [1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate?
The InChIKey is ULVNWVKNOQRSEM-GSUGNZJGSA-N. The full InChI is InChI=1S/C23H28N6O4S/c24-21(30)33-14-23(7-3-8-23)27-20-19-16(6-11-34(19)31)25-22(26-20)28-9-10-29-15(12-28)13-32-18-5-2-1-4-17(18)29/h1-2,4-5,15H,3,6-14H2,(H2,24,30)(H,25,26,27)/t15-,34-/m0/s1.
What are the key properties of [1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate?
[1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate has a molecular weight of 484.58 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5S)-2-[(4aS)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate is sourced from PubChem (CID 176868497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).