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

C8H13N5OS — CID 80609135

IUPAC4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-2-one
SMILESNc1nnc(CN2CCCNC(=O)C2)s1
InChIInChI=1S/C8H13N5OS/c9-8-12-11-7(15-8)5-13-3-1-2-10-6(14)4-13/h1-5H2,(H2,9,12)(H,10,14)
InChIKeyXQMKEQNAVXLORT-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.56
Rot. Bonds2

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

4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-2-one (PubChem CID 80609135) has the molecular formula C8H13N5OS and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-2-one
PubChem CID80609135
Molecular FormulaC8H13N5OS
Molecular Weight227.29 g/mol
Exact Mass227.08
IUPAC Name4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-2-one
SMILESNc1nnc(CN2CCCNC(=O)C2)s1
InChIInChI=1S/C8H13N5OS/c9-8-12-11-7(15-8)5-13-3-1-2-10-6(14)4-13/h1-5H2,(H2,9,12)(H,10,14)
InChIKeyXQMKEQNAVXLORT-UHFFFAOYSA-N
XLogP-0.56
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-2-one (CID 80609135) is 4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-2-one is Nc1nnc(CN2CCCNC(=O)C2)s1.
What is the InChIKey of 4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-2-one?
The InChIKey is XQMKEQNAVXLORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5OS/c9-8-12-11-7(15-8)5-13-3-1-2-10-6(14)4-13/h1-5H2,(H2,9,12)(H,10,14).
What are the key properties of 4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-2-one?
4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-2-one has a molecular weight of 227.29 g/mol, XLogP of -0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 80609135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).