2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

C22H24N2O5S — CID 11661889

IUPAC2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(NCC2COc3ccccc3O2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C22H24N2O5S/c1-22(2,3)24-21(25)19(20(30(24,26)27)15-9-5-4-6-10-15)23-13-16-14-28-17-11-7-8-12-18(17)29-16/h4-12,16,23H,13-14H2,1-3H3
InChIKeyNYPDQUNRTOSHBU-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.76
Rot. Bonds4

About 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (PubChem CID 11661889) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
PubChem CID11661889
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(NCC2COc3ccccc3O2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C22H24N2O5S/c1-22(2,3)24-21(25)19(20(30(24,26)27)15-9-5-4-6-10-15)23-13-16-14-28-17-11-7-8-12-18(17)29-16/h4-12,16,23H,13-14H2,1-3H3
InChIKeyNYPDQUNRTOSHBU-UHFFFAOYSA-N
XLogP2.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79793283
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
CID 3403878
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18098756
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 8872847
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide
CID 790018
trans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 124769734
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264589
1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 55770588

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The IUPAC name of 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (CID 11661889) is 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The canonical SMILES for 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is CC(C)(C)N1C(=O)C(NCC2COc3ccccc3O2)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The InChIKey is NYPDQUNRTOSHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-22(2,3)24-21(25)19(20(30(24,26)27)15-9-5-4-6-10-15)23-13-16-14-28-17-11-7-8-12-18(17)29-16/h4-12,16,23H,13-14H2,1-3H3.
What are the key properties of 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one has a molecular weight of 428.51 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is sourced from PubChem (CID 11661889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).