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

C14H21N3O2S — CID 23856455

IUPACoxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCOC1)N1CCCN(Cc2nccs2)CC1
InChIInChI=1S/C14H21N3O2S/c18-14(12-2-8-19-11-12)17-5-1-4-16(6-7-17)10-13-15-3-9-20-13/h3,9,12H,1-2,4-8,10-11H2
InChIKeyFNKAMWLVHSHUCH-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.21
Rot. Bonds3

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

oxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 23856455) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is oxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Nameoxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID23856455
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nameoxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCOC1)N1CCCN(Cc2nccs2)CC1
InChIInChI=1S/C14H21N3O2S/c18-14(12-2-8-19-11-12)17-5-1-4-16(6-7-17)10-13-15-3-9-20-13/h3,9,12H,1-2,4-8,10-11H2
InChIKeyFNKAMWLVHSHUCH-UHFFFAOYSA-N
XLogP1.21
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.21
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-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of oxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 23856455) is oxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for oxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for oxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(C1CCOC1)N1CCCN(Cc2nccs2)CC1.
What is the InChIKey of oxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is FNKAMWLVHSHUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c18-14(12-2-8-19-11-12)17-5-1-4-16(6-7-17)10-13-15-3-9-20-13/h3,9,12H,1-2,4-8,10-11H2.
What are the key properties of oxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
oxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 295.41 g/mol, XLogP of 1.21, 3 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-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 23856455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).