tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate

C20H30N2O4S — CID 90632284

IUPACtert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)N2CCSC(c3ccco3)CC2)C1
InChIInChI=1S/C20H30N2O4S/c1-20(2,3)26-19(24)22-9-4-6-15(14-22)18(23)21-10-8-17(27-13-11-21)16-7-5-12-25-16/h5,7,12,15,17H,4,6,8-11,13-14H2,1-3H3
InChIKeyIOWRMGMEYWEIGG-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate

tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate (PubChem CID 90632284) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate
PubChem CID90632284
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Nametert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)N2CCSC(c3ccco3)CC2)C1
InChIInChI=1S/C20H30N2O4S/c1-20(2,3)26-19(24)22-9-4-6-15(14-22)18(23)21-10-8-17(27-13-11-21)16-7-5-12-25-16/h5,7,12,15,17H,4,6,8-11,13-14H2,1-3H3
InChIKeyIOWRMGMEYWEIGG-UHFFFAOYSA-N
XLogP3.93
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 90632221
tert-butyl 3-(4-aminopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 50986434
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 84557684
tert-butyl 3-(4-benzamidopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 24575440
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182
tert-butyl 3-(piperazine-1-carbonyl)piperidine-1-carboxylate
CID 50986435
oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632364
[(3R)-1-[(1S,2R)-2-(furan-2-yl)cyclopropanecarbonyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 99845766
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 90632217
tert-butyl (2S)-2-(furan-2-yl)piperidine-1-carboxylate
CID 124500862

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate (CID 90632284) is tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)N2CCSC(c3ccco3)CC2)C1.
What is the InChIKey of tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate?
The InChIKey is IOWRMGMEYWEIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-20(2,3)26-19(24)22-9-4-6-15(14-22)18(23)21-10-8-17(27-13-11-21)16-7-5-12-25-16/h5,7,12,15,17H,4,6,8-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate?
tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate has a molecular weight of 394.54 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 90632284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).