4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol

C11H20N4OS — CID 107408560

IUPAC4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol
SMILESCNc1snnc1CN1CCCC(C)(O)CC1
InChIInChI=1S/C11H20N4OS/c1-11(16)4-3-6-15(7-5-11)8-9-10(12-2)17-14-13-9/h12,16H,3-8H2,1-2H3
InChIKeySCPQHKCGGJBOJA-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.32
Rot. Bonds3

About 4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol

4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol (PubChem CID 107408560) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol
PubChem CID107408560
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol
SMILESCNc1snnc1CN1CCCC(C)(O)CC1
InChIInChI=1S/C11H20N4OS/c1-11(16)4-3-6-15(7-5-11)8-9-10(12-2)17-14-13-9/h12,16H,3-8H2,1-2H3
InChIKeySCPQHKCGGJBOJA-UHFFFAOYSA-N
XLogP1.32
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol?
The IUPAC name of 4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol (CID 107408560) is 4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol.
What is the SMILES notation for 4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol?
The canonical SMILES for 4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol is CNc1snnc1CN1CCCC(C)(O)CC1.
What is the InChIKey of 4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol?
The InChIKey is SCPQHKCGGJBOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-11(16)4-3-6-15(7-5-11)8-9-10(12-2)17-14-13-9/h12,16H,3-8H2,1-2H3.
What are the key properties of 4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol?
4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol has a molecular weight of 256.37 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[5-(methylamino)thiadiazol-4-yl]methyl]azepan-4-ol is sourced from PubChem (CID 107408560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).