4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one

C9H15N5OS — CID 102892549

IUPAC4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(Cc2nnsc2N)CC1=O
InChIInChI=1S/C9H15N5OS/c1-13-3-2-4-14(6-8(13)15)5-7-9(10)16-12-11-7/h2-6,10H2,1H3
InChIKeyPEFZKXWCMJPGEF-UHFFFAOYSA-N
MW241.32 g/mol
LogP-0.22
Rot. Bonds2

About 4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one

4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102892549) has the molecular formula C9H15N5OS and a molecular weight of 241.32 g/mol. Its IUPAC name is 4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102892549
Molecular FormulaC9H15N5OS
Molecular Weight241.32 g/mol
Exact Mass241.10
IUPAC Name4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(Cc2nnsc2N)CC1=O
InChIInChI=1S/C9H15N5OS/c1-13-3-2-4-14(6-8(13)15)5-7-9(10)16-12-11-7/h2-6,10H2,1H3
InChIKeyPEFZKXWCMJPGEF-UHFFFAOYSA-N
XLogP-0.22
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one (CID 102892549) is 4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(Cc2nnsc2N)CC1=O.
What is the InChIKey of 4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is PEFZKXWCMJPGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5OS/c1-13-3-2-4-14(6-8(13)15)5-7-9(10)16-12-11-7/h2-6,10H2,1H3.
What are the key properties of 4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one?
4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 241.32 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102892549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).