(1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C15H17N3O4S2 — CID 70724335

IUPAC(1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@H]2CC[C@@H]1CN(S(=O)(=O)c1ccc(-c3ccon3)s1)C2
InChIInChI=1S/C15H17N3O4S2/c1-17-11-3-2-10(15(17)19)8-18(9-11)24(20,21)14-5-4-13(23-14)12-6-7-22-16-12/h4-7,10-11H,2-3,8-9H2,1H3/t10-,11+/m0/s1
InChIKeyMRHSFMWLMFVTBQ-WDEREUQCSA-N
MW367.45 g/mol
LogP1.64
Rot. Bonds3

About (1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70724335) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70724335
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Name(1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@H]2CC[C@@H]1CN(S(=O)(=O)c1ccc(-c3ccon3)s1)C2
InChIInChI=1S/C15H17N3O4S2/c1-17-11-3-2-10(15(17)19)8-18(9-11)24(20,21)14-5-4-13(23-14)12-6-7-22-16-12/h4-7,10-11H,2-3,8-9H2,1H3/t10-,11+/m0/s1
InChIKeyMRHSFMWLMFVTBQ-WDEREUQCSA-N
XLogP1.64
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70724335) is (1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CN1C(=O)[C@H]2CC[C@@H]1CN(S(=O)(=O)c1ccc(-c3ccon3)s1)C2.
What is the InChIKey of (1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is MRHSFMWLMFVTBQ-WDEREUQCSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-17-11-3-2-10(15(17)19)8-18(9-11)24(20,21)14-5-4-13(23-14)12-6-7-22-16-12/h4-7,10-11H,2-3,8-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of (1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 367.45 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70724335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).