3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one

C10H15N3O2S — CID 63312448

IUPAC3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one
SMILESO=C(Cn1ccsc1=O)N1CCCNCC1
InChIInChI=1S/C10H15N3O2S/c14-9(8-13-6-7-16-10(13)15)12-4-1-2-11-3-5-12/h6-7,11H,1-5,8H2
InChIKeyILMXJTOFYZAKLQ-UHFFFAOYSA-N
MW241.32 g/mol
LogP-0.27
Rot. Bonds2

About 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one

3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one (PubChem CID 63312448) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one
PubChem CID63312448
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one
SMILESO=C(Cn1ccsc1=O)N1CCCNCC1
InChIInChI=1S/C10H15N3O2S/c14-9(8-13-6-7-16-10(13)15)12-4-1-2-11-3-5-12/h6-7,11H,1-5,8H2
InChIKeyILMXJTOFYZAKLQ-UHFFFAOYSA-N
XLogP-0.27
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one (CID 63312448) is 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one is O=C(Cn1ccsc1=O)N1CCCNCC1.
What is the InChIKey of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one?
The InChIKey is ILMXJTOFYZAKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c14-9(8-13-6-7-16-10(13)15)12-4-1-2-11-3-5-12/h6-7,11H,1-5,8H2.
What are the key properties of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one?
3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one has a molecular weight of 241.32 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-one is sourced from PubChem (CID 63312448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).