(1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone

C11H15NO4S — CID 138992019

IUPAC(1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H15NO4S/c1-9-3-6-16-10(9)11(13)12-4-2-7-17(14,15)8-5-12/h3,6H,2,4-5,7-8H2,1H3
InChIKeyMSLUFEUEPZPPNR-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.85
Rot. Bonds1

About (1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone

(1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone (PubChem CID 138992019) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone
PubChem CID138992019
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name(1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H15NO4S/c1-9-3-6-16-10(9)11(13)12-4-2-7-17(14,15)8-5-12/h3,6H,2,4-5,7-8H2,1H3
InChIKeyMSLUFEUEPZPPNR-UHFFFAOYSA-N
XLogP0.85
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloropiperidin-1-yl)-(3-methylfuran-2-yl)methanone
CID 63393139
N-cyclobutyl-N-[(4S)-1-(3-methylfuran-2-carbonyl)azepan-4-yl]methanesulfonamide
CID 129343325
[(3S,5R)-3,5-dimethylpiperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 94182752
1-(3-methylfuran-2-carbonyl)piperidine-4-carboxamide
CID 32823446
(3-aminopiperidin-1-yl)-(3-methylfuran-2-yl)methanone;hydrochloride
CID 119377765
(3-methylfuran-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111102
(3-methylfuran-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304339
(5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride
CID 120632356
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone
CID 51292568
[4-(4-fluorophenyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 51240546
(3-methylfuran-2-yl)-(4-morpholin-4-ylsulfonylpiperazin-1-yl)methanone
CID 38458239
[4-(1-aminopropan-2-yl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 63337657

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone (CID 138992019) is (1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone is Cc1ccoc1C(=O)N1CCCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone?
The InChIKey is MSLUFEUEPZPPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-9-3-6-16-10(9)11(13)12-4-2-7-17(14,15)8-5-12/h3,6H,2,4-5,7-8H2,1H3.
What are the key properties of (1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone?
(1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone has a molecular weight of 257.31 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 138992019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).