oxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

C13H19N3O2S — CID 138381842

IUPACoxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCOC1)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C13H19N3O2S/c17-12(11-2-8-18-10-11)15-4-1-5-16(7-6-15)13-14-3-9-19-13/h3,9,11H,1-2,4-8,10H2
InChIKeyHDKMQHCVGDTZPG-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.22
Rot. Bonds2

About oxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

oxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 138381842) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is oxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Nameoxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID138381842
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Nameoxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCOC1)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C13H19N3O2S/c17-12(11-2-8-18-10-11)15-4-1-5-16(7-6-15)13-14-3-9-19-13/h3,9,11H,1-2,4-8,10H2
InChIKeyHDKMQHCVGDTZPG-UHFFFAOYSA-N
XLogP1.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of oxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (CID 138381842) is oxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for oxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for oxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is O=C(C1CCOC1)N1CCCN(c2nccs2)CC1.
What is the InChIKey of oxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is HDKMQHCVGDTZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c17-12(11-2-8-18-10-11)15-4-1-5-16(7-6-15)13-14-3-9-19-13/h3,9,11H,1-2,4-8,10H2.
What are the key properties of oxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
oxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 281.38 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138381842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).