4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C17H28N2O2S — CID 118746260

IUPAC4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCc1ccc(CN2CCOC3(COCCN(C(C)C)C3)C2)s1
InChIInChI=1S/C17H28N2O2S/c1-14(2)19-7-8-20-13-17(12-19)11-18(6-9-21-17)10-16-5-4-15(3)22-16/h4-5,14H,6-13H2,1-3H3
InChIKeyXTYWIGMFEASCIO-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.37
Rot. Bonds3

About 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 118746260) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID118746260
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCc1ccc(CN2CCOC3(COCCN(C(C)C)C3)C2)s1
InChIInChI=1S/C17H28N2O2S/c1-14(2)19-7-8-20-13-17(12-19)11-18(6-9-21-17)10-16-5-4-15(3)22-16/h4-5,14H,6-13H2,1-3H3
InChIKeyXTYWIGMFEASCIO-UHFFFAOYSA-N
XLogP2.37
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 118746260) is 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is Cc1ccc(CN2CCOC3(COCCN(C(C)C)C3)C2)s1.
What is the InChIKey of 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is XTYWIGMFEASCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-14(2)19-7-8-20-13-17(12-19)11-18(6-9-21-17)10-16-5-4-15(3)22-16/h4-5,14H,6-13H2,1-3H3.
What are the key properties of 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 324.49 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 118746260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).