3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane

C11H17N3O3S2 — CID 131655837

IUPAC3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESCS(=O)(=O)N1CC2CN(Cc3nccs3)CC(C1)O2
InChIInChI=1S/C11H17N3O3S2/c1-19(15,16)14-6-9-4-13(5-10(7-14)17-9)8-11-12-2-3-18-11/h2-3,9-10H,4-8H2,1H3
InChIKeyOYIHRKQJHAULQP-UHFFFAOYSA-N
MW303.41 g/mol
LogP-0.01
Rot. Bonds3

About 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane

3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 131655837) has the molecular formula C11H17N3O3S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane
PubChem CID131655837
Molecular FormulaC11H17N3O3S2
Molecular Weight303.41 g/mol
Exact Mass303.07
IUPAC Name3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESCS(=O)(=O)N1CC2CN(Cc3nccs3)CC(C1)O2
InChIInChI=1S/C11H17N3O3S2/c1-19(15,16)14-6-9-4-13(5-10(7-14)17-9)8-11-12-2-3-18-11/h2-3,9-10H,4-8H2,1H3
InChIKeyOYIHRKQJHAULQP-UHFFFAOYSA-N
XLogP-0.01
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-Cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97372280
8-Methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118743931
3-Methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
CID 155865664
9-Methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97372278
9-Ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97372279
9-Propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 131640477
9-(2-Methylpropyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 131653802
9-(2-Methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 131655533
(3S)-3-methyl-4-(((2S)-4-(1,3-thiazol-2-ylsulfonyl)-2-piperazinyl)methyl)morpholine
CID 66582844
3-Methyl-4-[[4-(1,3-thiazol-2-ylsulfonyl)piperazin-2-yl]methyl]morpholine
CID 77148501
N-[3-[2-(1,3-thiazol-2-yl)morpholin-4-yl]propyl]methanesulfonamide
CID 86775070
4-(2-Methylsulfonylethyl)-2-(1,3-thiazol-2-yl)morpholine
CID 86775099

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane (CID 131655837) is 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane is CS(=O)(=O)N1CC2CN(Cc3nccs3)CC(C1)O2.
What is the InChIKey of 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is OYIHRKQJHAULQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S2/c1-19(15,16)14-6-9-4-13(5-10(7-14)17-9)8-11-12-2-3-18-11/h2-3,9-10H,4-8H2,1H3.
What are the key properties of 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 303.41 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 131655837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).