3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C19H20N4O4S — CID 146192174

IUPAC3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(O)c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)O)nc2c1
InChIInChI=1S/C19H20N4O4S/c1-10(24)11-6-14(17-20-4-5-28-17)16-15(7-11)21-18(27-16)22-8-12-2-3-13(9-22)23(12)19(25)26/h4-7,10,12-13,24H,2-3,8-9H2,1H3,(H,25,26)
InChIKeyLAUJBOMUBLNUOO-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.34
Rot. Bonds3

About 3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 146192174) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID146192174
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(O)c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)O)nc2c1
InChIInChI=1S/C19H20N4O4S/c1-10(24)11-6-14(17-20-4-5-28-17)16-15(7-11)21-18(27-16)22-8-12-2-3-13(9-22)23(12)19(25)26/h4-7,10,12-13,24H,2-3,8-9H2,1H3,(H,25,26)
InChIKeyLAUJBOMUBLNUOO-UHFFFAOYSA-N
XLogP3.34
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 146192174) is 3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CC(O)c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)O)nc2c1.
What is the InChIKey of 3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is LAUJBOMUBLNUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-10(24)11-6-14(17-20-4-5-28-17)16-15(7-11)21-18(27-16)22-8-12-2-3-13(9-22)23(12)19(25)26/h4-7,10,12-13,24H,2-3,8-9H2,1H3,(H,25,26).
What are the key properties of 3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 400.46 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 146192174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).