5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine

C9H16N4OS — CID 80606324

IUPAC5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCC1CN(Cc2nnc(N)s2)CCCO1
InChIInChI=1S/C9H16N4OS/c1-7-5-13(3-2-4-14-7)6-8-11-12-9(10)15-8/h7H,2-6H2,1H3,(H2,10,12)
InChIKeyDGVSWRYYDGSOJT-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.73
Rot. Bonds2

About 5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine

5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80606324) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID80606324
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCC1CN(Cc2nnc(N)s2)CCCO1
InChIInChI=1S/C9H16N4OS/c1-7-5-13(3-2-4-14-7)6-8-11-12-9(10)15-8/h7H,2-6H2,1H3,(H2,10,12)
InChIKeyDGVSWRYYDGSOJT-UHFFFAOYSA-N
XLogP0.73
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 80606324) is 5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine is CC1CN(Cc2nnc(N)s2)CCCO1.
What is the InChIKey of 5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is DGVSWRYYDGSOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-7-5-13(3-2-4-14-7)6-8-11-12-9(10)15-8/h7H,2-6H2,1H3,(H2,10,12).
What are the key properties of 5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 228.32 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80606324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).