2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide

C17H19N5O3S2 — CID 142396707

IUPAC2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide
SMILESNS(=O)(=O)c1cc(-c2nccs2)c2oc(N3CC4CCCC(C3)N4)nc2c1
InChIInChI=1S/C17H19N5O3S2/c18-27(23,24)12-6-13(16-19-4-5-26-16)15-14(7-12)21-17(25-15)22-8-10-2-1-3-11(9-22)20-10/h4-7,10-11,20H,1-3,8-9H2,(H2,18,23,24)
InChIKeyPEUAACJORAWNHQ-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.93
Rot. Bonds3

About 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide

2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide (PubChem CID 142396707) has the molecular formula C17H19N5O3S2 and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide
PubChem CID142396707
Molecular FormulaC17H19N5O3S2
Molecular Weight405.51 g/mol
Exact Mass405.09
IUPAC Name2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide
SMILESNS(=O)(=O)c1cc(-c2nccs2)c2oc(N3CC4CCCC(C3)N4)nc2c1
InChIInChI=1S/C17H19N5O3S2/c18-27(23,24)12-6-13(16-19-4-5-26-16)15-14(7-12)21-17(25-15)22-8-10-2-1-3-11(9-22)20-10/h4-7,10-11,20H,1-3,8-9H2,(H2,18,23,24)
InChIKeyPEUAACJORAWNHQ-UHFFFAOYSA-N
XLogP1.93
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide (CID 142396707) is 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide is NS(=O)(=O)c1cc(-c2nccs2)c2oc(N3CC4CCCC(C3)N4)nc2c1.
What is the InChIKey of 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide?
The InChIKey is PEUAACJORAWNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S2/c18-27(23,24)12-6-13(16-19-4-5-26-16)15-14(7-12)21-17(25-15)22-8-10-2-1-3-11(9-22)20-10/h4-7,10-11,20H,1-3,8-9H2,(H2,18,23,24).
What are the key properties of 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide?
2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide has a molecular weight of 405.51 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 142396707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).