2-(1,4-diazepan-1-yl)-1,3-thiazole

C8H13N3S — CID 16783263

IUPAC2-(1,4-diazepan-1-yl)-1,3-thiazole
SMILESc1csc(N2CCCNCC2)n1
InChIInChI=1S/C8H13N3S/c1-2-9-3-6-11(5-1)8-10-4-7-12-8/h4,7,9H,1-3,5-6H2
InChIKeyYFODOQRAEQFQHL-UHFFFAOYSA-N
MW183.28 g/mol
LogP0.94
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-1,3-thiazole

2-(1,4-diazepan-1-yl)-1,3-thiazole (PubChem CID 16783263) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1,3-thiazole
PubChem CID16783263
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name2-(1,4-diazepan-1-yl)-1,3-thiazole
SMILESc1csc(N2CCCNCC2)n1
InChIInChI=1S/C8H13N3S/c1-2-9-3-6-11(5-1)8-10-4-7-12-8/h4,7,9H,1-3,5-6H2
InChIKeyYFODOQRAEQFQHL-UHFFFAOYSA-N
XLogP0.94
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1,3-thiazole?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1,3-thiazole (CID 16783263) is 2-(1,4-diazepan-1-yl)-1,3-thiazole.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1,3-thiazole?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1,3-thiazole is c1csc(N2CCCNCC2)n1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1,3-thiazole?
The InChIKey is YFODOQRAEQFQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-2-9-3-6-11(5-1)8-10-4-7-12-8/h4,7,9H,1-3,5-6H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-1,3-thiazole?
2-(1,4-diazepan-1-yl)-1,3-thiazole has a molecular weight of 183.28 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1,3-thiazole is sourced from PubChem (CID 16783263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).