2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C20H22N4O2S — CID 11463206

IUPAC2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1C[C@H]2CC[C@@H](C1)N2Cc1ccc2c(c1)Nc1nccnc1S2
InChIInChI=1S/C20H22N4O2S/c25-18(26)10-13-7-14-2-3-15(8-13)24(14)11-12-1-4-17-16(9-12)23-19-20(27-17)22-6-5-21-19/h1,4-6,9,13-15H,2-3,7-8,10-11H2,(H,21,23)(H,25,26)/t13?,14-,15+
InChIKeyDUGZIVNIRBUAEM-GOOCMWNKSA-N
MW382.49 g/mol
LogP3.90
Rot. Bonds4

About 2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 11463206) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID11463206
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1C[C@H]2CC[C@@H](C1)N2Cc1ccc2c(c1)Nc1nccnc1S2
InChIInChI=1S/C20H22N4O2S/c25-18(26)10-13-7-14-2-3-15(8-13)24(14)11-12-1-4-17-16(9-12)23-19-20(27-17)22-6-5-21-19/h1,4-6,9,13-15H,2-3,7-8,10-11H2,(H,21,23)(H,25,26)/t13?,14-,15+
InChIKeyDUGZIVNIRBUAEM-GOOCMWNKSA-N
XLogP3.90
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 11463206) is 2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1C[C@H]2CC[C@@H](C1)N2Cc1ccc2c(c1)Nc1nccnc1S2.
What is the InChIKey of 2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is DUGZIVNIRBUAEM-GOOCMWNKSA-N. The full InChI is InChI=1S/C20H22N4O2S/c25-18(26)10-13-7-14-2-3-15(8-13)24(14)11-12-1-4-17-16(9-12)23-19-20(27-17)22-6-5-21-19/h1,4-6,9,13-15H,2-3,7-8,10-11H2,(H,21,23)(H,25,26)/t13?,14-,15+.
What are the key properties of 2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 382.49 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-8-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 11463206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).