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

C9H15N5OS — CID 80606832

IUPAC1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-5-one
SMILESCNc1nnc(CN2CCNC(=O)CC2)s1
InChIInChI=1S/C9H15N5OS/c1-10-9-13-12-8(16-9)6-14-4-2-7(15)11-3-5-14/h2-6H2,1H3,(H,10,13)(H,11,15)
InChIKeyVZPACZLQSBSCIM-UHFFFAOYSA-N
MW241.32 g/mol
LogP-0.10
Rot. Bonds3

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

1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-5-one (PubChem CID 80606832) has the molecular formula C9H15N5OS and a molecular weight of 241.32 g/mol. Its IUPAC name is 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-5-one
PubChem CID80606832
Molecular FormulaC9H15N5OS
Molecular Weight241.32 g/mol
Exact Mass241.10
IUPAC Name1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-5-one
SMILESCNc1nnc(CN2CCNC(=O)CC2)s1
InChIInChI=1S/C9H15N5OS/c1-10-9-13-12-8(16-9)6-14-4-2-7(15)11-3-5-14/h2-6H2,1H3,(H,10,13)(H,11,15)
InChIKeyVZPACZLQSBSCIM-UHFFFAOYSA-N
XLogP-0.10
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-5-one (CID 80606832) is 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-5-one is CNc1nnc(CN2CCNC(=O)CC2)s1.
What is the InChIKey of 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-5-one?
The InChIKey is VZPACZLQSBSCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5OS/c1-10-9-13-12-8(16-9)6-14-4-2-7(15)11-3-5-14/h2-6H2,1H3,(H,10,13)(H,11,15).
What are the key properties of 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-5-one?
1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-5-one has a molecular weight of 241.32 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 80606832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).