tert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate

C20H24N4O5S — CID 170031145

IUPACtert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2NC(=O)N(c3nc4c5c(ccc4s3)OCCO5)C2C1
InChIInChI=1S/C20H24N4O5S/c1-20(2,3)29-19(26)23-7-6-11-12(10-23)24(17(25)21-11)18-22-15-14(30-18)5-4-13-16(15)28-9-8-27-13/h4-5,11-12H,6-10H2,1-3H3,(H,21,25)
InChIKeyYKMYQOBMSCWOCM-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.98
Rot. Bonds1

About tert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 170031145) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is tert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate
PubChem CID170031145
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Nametert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2NC(=O)N(c3nc4c5c(ccc4s3)OCCO5)C2C1
InChIInChI=1S/C20H24N4O5S/c1-20(2,3)29-19(26)23-7-6-11-12(10-23)24(17(25)21-11)18-22-15-14(30-18)5-4-13-16(15)28-9-8-27-13/h4-5,11-12H,6-10H2,1-3H3,(H,21,25)
InChIKeyYKMYQOBMSCWOCM-UHFFFAOYSA-N
XLogP2.98
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3aS,8aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-3a,4,6,7,8,8a-hexahydro-3H-imidazo[4,5-c]azepine-5-carboxylate
CID 170030685
tert-butyl 3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-5-methylazepane-1-carboxylate
CID 170030926
3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid
CID 167431252
1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
CID 170379728
tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate
CID 170379619
tert-butyl (4aR,8aR)-2-oxo-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 58745484
(5S)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4,5-dimethylimidazolidin-2-one
CID 166682478
tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate
CID 170030630
(3aS,6S,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445492
(3aR,6R,6aS)-6-amino-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445502
(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one
CID 170519464
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate (CID 170031145) is tert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCC2NC(=O)N(c3nc4c5c(ccc4s3)OCCO5)C2C1.
What is the InChIKey of tert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is YKMYQOBMSCWOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-20(2,3)29-19(26)23-7-6-11-12(10-23)24(17(25)21-11)18-22-15-14(30-18)5-4-13-16(15)28-9-8-27-13/h4-5,11-12H,6-10H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 170031145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).