3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

C17H16N4O4S — CID 146192106

IUPAC3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESO=C(O)N1C2CC1CN(c1nc3cc(CO)cc(-c4nccs4)c3o1)C2
InChIInChI=1S/C17H16N4O4S/c22-8-9-3-12(15-18-1-2-26-15)14-13(4-9)19-16(25-14)20-6-10-5-11(7-20)21(10)17(23)24/h1-4,10-11,22H,5-8H2,(H,23,24)
InChIKeyFMAJBUYFDYOTJW-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.38
Rot. Bonds3

About 3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 146192106) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
PubChem CID146192106
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESO=C(O)N1C2CC1CN(c1nc3cc(CO)cc(-c4nccs4)c3o1)C2
InChIInChI=1S/C17H16N4O4S/c22-8-9-3-12(15-18-1-2-26-15)14-13(4-9)19-16(25-14)20-6-10-5-11(7-20)21(10)17(23)24/h1-4,10-11,22H,5-8H2,(H,23,24)
InChIKeyFMAJBUYFDYOTJW-UHFFFAOYSA-N
XLogP2.38
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The IUPAC name of 3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 146192106) is 3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.
What is the SMILES notation for 3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The canonical SMILES for 3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is O=C(O)N1C2CC1CN(c1nc3cc(CO)cc(-c4nccs4)c3o1)C2.
What is the InChIKey of 3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The InChIKey is FMAJBUYFDYOTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c22-8-9-3-12(15-18-1-2-26-15)14-13(4-9)19-16(25-14)20-6-10-5-11(7-20)21(10)17(23)24/h1-4,10-11,22H,5-8H2,(H,23,24).
What are the key properties of 3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 372.41 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 146192106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).