2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

C14H18N2O3S — CID 104872479

IUPAC2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc2c(c1)CNC2)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C14H18N2O3S/c17-14(16-4-1-6-20(18,19)7-5-16)11-2-3-12-9-15-10-13(12)8-11/h2-3,8,15H,1,4-7,9-10H2
InChIKeyWTYXKPSGKWJFRQ-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.55
Rot. Bonds1

About 2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (PubChem CID 104872479) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
PubChem CID104872479
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc2c(c1)CNC2)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C14H18N2O3S/c17-14(16-4-1-6-20(18,19)7-5-16)11-2-3-12-9-15-10-13(12)8-11/h2-3,8,15H,1,4-7,9-10H2
InChIKeyWTYXKPSGKWJFRQ-UHFFFAOYSA-N
XLogP0.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dihydroxyphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 103957032
(3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 103736208
1-(2,3-dihydro-1H-isoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 115867074
(4-tert-butylpiperidin-1-yl)-(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 103998831
4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione
CID 103999097
(4-aminophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581074
2,3-dihydro-1H-isoindol-5-yl-(3-ethylpiperidin-1-yl)methanone
CID 103998035
1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 115867016
(3,4-difluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 110721410
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 113434754
(1,1-dioxo-1,4-thiazinan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103955999
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 103998528

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of 2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (CID 104872479) is 2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for 2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is O=C(c1ccc2c(c1)CNC2)N1CCCS(=O)(=O)CC1.
What is the InChIKey of 2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is WTYXKPSGKWJFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c17-14(16-4-1-6-20(18,19)7-5-16)11-2-3-12-9-15-10-13(12)8-11/h2-3,8,15H,1,4-7,9-10H2.
What are the key properties of 2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 294.38 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 104872479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).