(2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone

C16H24N2O2S — CID 138807338

IUPAC(2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(C3CCSC3)CC2)c(C)o1
InChIInChI=1S/C16H24N2O2S/c1-12-10-15(13(2)20-12)16(19)18-6-3-5-17(7-8-18)14-4-9-21-11-14/h10,14H,3-9,11H2,1-2H3
InChIKeyKWGIIKLASDDGMZ-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.55
Rot. Bonds2

About (2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone

(2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 138807338) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID138807338
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(C3CCSC3)CC2)c(C)o1
InChIInChI=1S/C16H24N2O2S/c1-12-10-15(13(2)20-12)16(19)18-6-3-5-17(7-8-18)14-4-9-21-11-14/h10,14H,3-9,11H2,1-2H3
InChIKeyKWGIIKLASDDGMZ-UHFFFAOYSA-N
XLogP2.55
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone (CID 138807338) is (2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone is Cc1cc(C(=O)N2CCCN(C3CCSC3)CC2)c(C)o1.
What is the InChIKey of (2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is KWGIIKLASDDGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12-10-15(13(2)20-12)16(19)18-6-3-5-17(7-8-18)14-4-9-21-11-14/h10,14H,3-9,11H2,1-2H3.
What are the key properties of (2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
(2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 308.45 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138807338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).