1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane

C16H26N2O2S2 — CID 118744741

IUPAC1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane
SMILESCc1ccc(CN2CCCC3(CCCCN3S(C)(=O)=O)C2)s1
InChIInChI=1S/C16H26N2O2S2/c1-14-6-7-15(21-14)12-17-10-5-9-16(13-17)8-3-4-11-18(16)22(2,19)20/h6-7H,3-5,8-13H2,1-2H3
InChIKeyUZVQSBZWXJWAAV-UHFFFAOYSA-N
MW342.53 g/mol
LogP2.84
Rot. Bonds3

About 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane

1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane (PubChem CID 118744741) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane
PubChem CID118744741
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC Name1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane
SMILESCc1ccc(CN2CCCC3(CCCCN3S(C)(=O)=O)C2)s1
InChIInChI=1S/C16H26N2O2S2/c1-14-6-7-15(21-14)12-17-10-5-9-16(13-17)8-3-4-11-18(16)22(2,19)20/h6-7H,3-5,8-13H2,1-2H3
InChIKeyUZVQSBZWXJWAAV-UHFFFAOYSA-N
XLogP2.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane?
The IUPAC name of 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane (CID 118744741) is 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane?
The canonical SMILES for 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane is Cc1ccc(CN2CCCC3(CCCCN3S(C)(=O)=O)C2)s1.
What is the InChIKey of 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane?
The InChIKey is UZVQSBZWXJWAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S2/c1-14-6-7-15(21-14)12-17-10-5-9-16(13-17)8-3-4-11-18(16)22(2,19)20/h6-7H,3-5,8-13H2,1-2H3.
What are the key properties of 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane?
1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane has a molecular weight of 342.53 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 118744741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).