2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one

C41H46N4O10S2 — CID 158069312

IUPAC2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C[C@H]1COc2ccccc2O1.O=C1c2ccccc2S(=O)(=O)N1CCCCNC[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H24N2O5S.C20H22N2O5S/c1-22(14-16-15-27-18-9-3-4-10-19(18)28-16)12-6-7-13-23-21(24)17-8-2-5-11-20(17)29(23,25)26;23-20-16-7-1-4-10-19(16)28(24,25)22(20)12-6-5-11-21-13-15-14-26-17-8-2-3-9-18(17)27-15/h2-5,8-11,16H,6-7,12-15H2,1H3;1-4,7-10,15,21H,5-6,11-14H2/t16-;15-/m00/s1
InChIKeyFLPZVCGMUQKNAG-HSFSLCHJSA-N
MW818.97 g/mol
LogP4.42
Rot. Bonds14

About 2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 158069312) has the molecular formula C41H46N4O10S2 and a molecular weight of 818.97 g/mol. Its IUPAC name is 2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID158069312
Molecular FormulaC41H46N4O10S2
Molecular Weight818.97 g/mol
Exact Mass818.27
IUPAC Name2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C[C@H]1COc2ccccc2O1.O=C1c2ccccc2S(=O)(=O)N1CCCCNC[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H24N2O5S.C20H22N2O5S/c1-22(14-16-15-27-18-9-3-4-10-19(18)28-16)12-6-7-13-23-21(24)17-8-2-5-11-20(17)29(23,25)26;23-20-16-7-1-4-10-19(16)28(24,25)22(20)12-6-5-11-21-13-15-14-26-17-8-2-3-9-18(17)27-15/h2-5,8-11,16H,6-7,12-15H2,1H3;1-4,7-10,15,21H,5-6,11-14H2/t16-;15-/m00/s1
InChIKeyFLPZVCGMUQKNAG-HSFSLCHJSA-N
XLogP4.42
TPSA161.09 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.97
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7560395
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 26193962
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
8-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
CID 45073438
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
CID 3807074
2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione
CID 31688003
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine
CID 71902930
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
(2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 59144773
8-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl]-8-azaspiro[4.5]decane-7,9-dione
CID 59144922

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 158069312) is 2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is CN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C[C@H]1COc2ccccc2O1.O=C1c2ccccc2S(=O)(=O)N1CCCCNC[C@H]1COc2ccccc2O1.
What is the InChIKey of 2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is FLPZVCGMUQKNAG-HSFSLCHJSA-N. The full InChI is InChI=1S/C21H24N2O5S.C20H22N2O5S/c1-22(14-16-15-27-18-9-3-4-10-19(18)28-16)12-6-7-13-23-21(24)17-8-2-5-11-20(17)29(23,25)26;23-20-16-7-1-4-10-19(16)28(24,25)22(20)12-6-5-11-21-13-15-14-26-17-8-2-3-9-18(17)27-15/h2-5,8-11,16H,6-7,12-15H2,1H3;1-4,7-10,15,21H,5-6,11-14H2/t16-;15-/m00/s1.
What are the key properties of 2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 818.97 g/mol, XLogP of 4.42, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 158069312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).