1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one

C13H22N4OS — CID 80607830

IUPAC1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one
SMILESCC(C)(C)C1CCC(=O)N(Cc2nnc(N)s2)CC1
InChIInChI=1S/C13H22N4OS/c1-13(2,3)9-4-5-11(18)17(7-6-9)8-10-15-16-12(14)19-10/h9H,4-8H2,1-3H3,(H2,14,16)
InChIKeyXUDWRKBITVXTSJ-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.30
Rot. Bonds2

About 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one

1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one (PubChem CID 80607830) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one.

Molecular Properties

Compound Name1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one
PubChem CID80607830
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one
SMILESCC(C)(C)C1CCC(=O)N(Cc2nnc(N)s2)CC1
InChIInChI=1S/C13H22N4OS/c1-13(2,3)9-4-5-11(18)17(7-6-9)8-10-15-16-12(14)19-10/h9H,4-8H2,1-3H3,(H2,14,16)
InChIKeyXUDWRKBITVXTSJ-UHFFFAOYSA-N
XLogP2.30
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one?
The IUPAC name of 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one (CID 80607830) is 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one.
What is the SMILES notation for 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one?
The canonical SMILES for 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one is CC(C)(C)C1CCC(=O)N(Cc2nnc(N)s2)CC1.
What is the InChIKey of 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one?
The InChIKey is XUDWRKBITVXTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-13(2,3)9-4-5-11(18)17(7-6-9)8-10-15-16-12(14)19-10/h9H,4-8H2,1-3H3,(H2,14,16).
What are the key properties of 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one?
1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one has a molecular weight of 282.41 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one is sourced from PubChem (CID 80607830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).