oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone

C15H26N2O2S — CID 134160460

IUPACoxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CCCN(C2CCSC2)CC1
InChIInChI=1S/C15H26N2O2S/c18-15(13-2-9-19-10-3-13)17-6-1-5-16(7-8-17)14-4-11-20-12-14/h13-14H,1-12H2
InChIKeyBXZIVBMOSHZLAE-UHFFFAOYSA-N
MW298.45 g/mol
LogP1.45
Rot. Bonds2

About oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone

oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 134160460) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID134160460
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Nameoxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CCCN(C2CCSC2)CC1
InChIInChI=1S/C15H26N2O2S/c18-15(13-2-9-19-10-3-13)17-6-1-5-16(7-8-17)14-4-11-20-12-14/h13-14H,1-12H2
InChIKeyBXZIVBMOSHZLAE-UHFFFAOYSA-N
XLogP1.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[4-(thiolan-3-yl)piperazin-1-yl]methanone
CID 126853096
formic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
CID 154920365
4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493390
N-cyclopentyl-4-(thiolan-3-yl)-1,4-diazepane-1-carboxamide
CID 134160864
3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one
CID 134160509
(2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
CID 138807338
azepan-1-yl(thian-4-yl)methanone
CID 110856329
2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
CID 138808800
[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 112815528
tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane
CID 143680712
[4-(oxan-4-yl)piperazin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 131944774
3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-(oxan-4-ylmethyl)azetidine-1-carboxamide
CID 46852299

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone (CID 134160460) is oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone is O=C(C1CCOCC1)N1CCCN(C2CCSC2)CC1.
What is the InChIKey of oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is BXZIVBMOSHZLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c18-15(13-2-9-19-10-3-13)17-6-1-5-16(7-8-17)14-4-11-20-12-14/h13-14H,1-12H2.
What are the key properties of oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 298.45 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134160460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).