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

C9H14N4OS — CID 79772523

IUPAC1-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one
SMILESNc1ncc(CN2CCNC(=O)CC2)s1
InChIInChI=1S/C9H14N4OS/c10-9-12-5-7(15-9)6-13-3-1-8(14)11-2-4-13/h5H,1-4,6H2,(H2,10,12)(H,11,14)
InChIKeyIBDDIYVLUVFDIN-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.05
Rot. Bonds2

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

1-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one (PubChem CID 79772523) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one
PubChem CID79772523
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name1-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one
SMILESNc1ncc(CN2CCNC(=O)CC2)s1
InChIInChI=1S/C9H14N4OS/c10-9-12-5-7(15-9)6-13-3-1-8(14)11-2-4-13/h5H,1-4,6H2,(H2,10,12)(H,11,14)
InChIKeyIBDDIYVLUVFDIN-UHFFFAOYSA-N
XLogP0.05
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one (CID 79772523) is 1-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one is Nc1ncc(CN2CCNC(=O)CC2)s1.
What is the InChIKey of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is IBDDIYVLUVFDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c10-9-12-5-7(15-9)6-13-3-1-8(14)11-2-4-13/h5H,1-4,6H2,(H2,10,12)(H,11,14).
What are the key properties of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one?
1-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 226.30 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 79772523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).