formic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone

C18H31N3O4S — CID 154920365

IUPACformic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCCN(C3CCSC3)CC2)CC1.O=CO
InChIInChI=1S/C17H29N3O2S.CH2O2/c1-14(21)18-8-3-15(4-9-18)17(22)20-7-2-6-19(10-11-20)16-5-12-23-13-16;2-1-3/h15-16H,2-13H2,1H3;1H,(H,2,3)
InChIKeyFECANWBJFFXAJJ-UHFFFAOYSA-N
MW385.53 g/mol
LogP0.99
Rot. Bonds2

About formic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone

formic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 154920365) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is formic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Nameformic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID154920365
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Nameformic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCCN(C3CCSC3)CC2)CC1.O=CO
InChIInChI=1S/C17H29N3O2S.CH2O2/c1-14(21)18-8-3-15(4-9-18)17(22)20-7-2-6-19(10-11-20)16-5-12-23-13-16;2-1-3/h15-16H,2-13H2,1H3;1H,(H,2,3)
InChIKeyFECANWBJFFXAJJ-UHFFFAOYSA-N
XLogP0.99
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

cyclopropyl-[4-(thiolan-3-yl)piperazin-1-yl]methanone
CID 126853096
oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
CID 134160460
3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one
CID 134160509
N-cyclopentyl-4-(thiolan-3-yl)-1,4-diazepane-1-carboxamide
CID 134160864
methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808697
1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807307
1-[4-[4-(4-acetylpiperazine-1-carbonyl)cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 2375184
(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
1-[4-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
CID 63308410
(4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
CID 138810956
[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 112815528

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of formic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone (CID 154920365) is formic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for formic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for formic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCCN(C3CCSC3)CC2)CC1.O=CO.
What is the InChIKey of formic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is FECANWBJFFXAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S.CH2O2/c1-14(21)18-8-3-15(4-9-18)17(22)20-7-2-6-19(10-11-20)16-5-12-23-13-16;2-1-3/h15-16H,2-13H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone?
formic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 385.53 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[4-[4-(thiolan-3-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 154920365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).