[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C16H24N2O4S2 — CID 90632221

IUPAC[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCSC(c3ccco3)CC2)CC1
InChIInChI=1S/C16H24N2O4S2/c1-24(20,21)18-8-4-13(5-9-18)16(19)17-7-6-15(23-12-10-17)14-3-2-11-22-14/h2-3,11,13,15H,4-10,12H2,1H3
InChIKeyFVHHLFHPAXCWLE-UHFFFAOYSA-N
MW372.51 g/mol
LogP1.96
Rot. Bonds3

About [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 90632221) has the molecular formula C16H24N2O4S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID90632221
Molecular FormulaC16H24N2O4S2
Molecular Weight372.51 g/mol
Exact Mass372.12
IUPAC Name[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCSC(c3ccco3)CC2)CC1
InChIInChI=1S/C16H24N2O4S2/c1-24(20,21)18-8-4-13(5-9-18)16(19)17-7-6-15(23-12-10-17)14-3-2-11-22-14/h2-3,11,13,15H,4-10,12H2,1H3
InChIKeyFVHHLFHPAXCWLE-UHFFFAOYSA-N
XLogP1.96
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 99878500
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 90632260
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
CID 90632272
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 90632217
tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate
CID 90632284
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266
7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane
CID 90632450
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 90632280
7-(furan-2-yl)-N-propyl-1,4-thiazepane-4-carboxamide
CID 90632439
[1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 90632335

Frequently Asked Questions

What is the IUPAC name of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 90632221) is [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is CS(=O)(=O)N1CCC(C(=O)N2CCSC(c3ccco3)CC2)CC1.
What is the InChIKey of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is FVHHLFHPAXCWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S2/c1-24(20,21)18-8-4-13(5-9-18)16(19)17-7-6-15(23-12-10-17)14-3-2-11-22-14/h2-3,11,13,15H,4-10,12H2,1H3.
What are the key properties of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 372.51 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 90632221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).