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

C13H21N3OS — CID 131640477

IUPAC9-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESCC(C)N1C2COCC1CN(Cc1nccs1)C2
InChIInChI=1S/C13H21N3OS/c1-10(2)16-11-5-15(6-12(16)9-17-8-11)7-13-14-3-4-18-13/h3-4,10-12H,5-9H2,1-2H3
InChIKeyZWVJKFBUAMVBKY-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.44
Rot. Bonds3

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

9-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane (PubChem CID 131640477) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 9-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
PubChem CID131640477
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name9-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESCC(C)N1C2COCC1CN(Cc1nccs1)C2
InChIInChI=1S/C13H21N3OS/c1-10(2)16-11-5-15(6-12(16)9-17-8-11)7-13-14-3-4-18-13/h3-4,10-12H,5-9H2,1-2H3
InChIKeyZWVJKFBUAMVBKY-UHFFFAOYSA-N
XLogP1.44
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane
CID 97396369
8-Propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118746450
2-Methyl-4-[2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]morpholine
CID 121537085
9-(2-Methylpropyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155826529
9-(2-Methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155828138
9-Propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171672468
N-(2,2-dimethyl-3-morpholin-4-ylpropyl)-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
CID 77091916
(4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 124803650
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
4-(1,3-Thiazol-2-ylmethyl)morpholine
CID 57194818
2-Morpholin-4-yl-2-(1,3-thiazol-2-yl)acetonitrile
CID 67532635

Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 9-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane (CID 131640477) is 9-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 9-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane is CC(C)N1C2COCC1CN(Cc1nccs1)C2.
What is the InChIKey of 9-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The InChIKey is ZWVJKFBUAMVBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-10(2)16-11-5-15(6-12(16)9-17-8-11)7-13-14-3-4-18-13/h3-4,10-12H,5-9H2,1-2H3.
What are the key properties of 9-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
9-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane has a molecular weight of 267.40 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 131640477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).