4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C14H24N4O4S — CID 134070475

IUPAC4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCn1cncc1CN1CCOC2(COCCN(S(C)(=O)=O)C2)C1
InChIInChI=1S/C14H24N4O4S/c1-16-12-15-7-13(16)8-17-3-6-22-14(9-17)10-18(23(2,19)20)4-5-21-11-14/h7,12H,3-6,8-11H2,1-2H3
InChIKeyAYDVSXMRVPKTQH-UHFFFAOYSA-N
MW344.44 g/mol
LogP-0.72
Rot. Bonds3

About 4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 134070475) has the molecular formula C14H24N4O4S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID134070475
Molecular FormulaC14H24N4O4S
Molecular Weight344.44 g/mol
Exact Mass344.15
IUPAC Name4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCn1cncc1CN1CCOC2(COCCN(S(C)(=O)=O)C2)C1
InChIInChI=1S/C14H24N4O4S/c1-16-12-15-7-13(16)8-17-3-6-22-14(9-17)10-18(23(2,19)20)4-5-21-11-14/h7,12H,3-6,8-11H2,1-2H3
InChIKeyAYDVSXMRVPKTQH-UHFFFAOYSA-N
XLogP-0.72
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of 4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 134070475) is 4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for 4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for 4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is Cn1cncc1CN1CCOC2(COCCN(S(C)(=O)=O)C2)C1.
What is the InChIKey of 4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is AYDVSXMRVPKTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4S/c1-16-12-15-7-13(16)8-17-3-6-22-14(9-17)10-18(23(2,19)20)4-5-21-11-14/h7,12H,3-6,8-11H2,1-2H3.
What are the key properties of 4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 344.44 g/mol, XLogP of -0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylimidazol-4-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 134070475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).