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

C21H26N4O4S — CID 170030685

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2[C@H](C1)NC(=O)N2c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C21H26N4O4S/c1-21(2,3)29-20(27)24-9-4-5-14-13(11-24)22-18(26)25(14)19-23-17-12-8-10-28-15(12)6-7-16(17)30-19/h6-7,13-14H,4-5,8-11H2,1-3H3,(H,22,26)/t13-,14+/m0/s1
InChIKeyGKMPUDJJQYLNSA-UONOGXRCSA-N
MW430.53 g/mol
LogP3.53
Rot. Bonds1

About 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

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 (PubChem CID 170030685) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170030685
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2[C@H](C1)NC(=O)N2c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C21H26N4O4S/c1-21(2,3)29-20(27)24-9-4-5-14-13(11-24)22-18(26)25(14)19-23-17-12-8-10-28-15(12)6-7-16(17)30-19/h6-7,13-14H,4-5,8-11H2,1-3H3,(H,22,26)/t13-,14+/m0/s1
InChIKeyGKMPUDJJQYLNSA-UONOGXRCSA-N
XLogP3.53
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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 3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-5-methylazepane-1-carboxylate
CID 170030926
tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate
CID 170030630
tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate
CID 170379619
(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-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 171787632
tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate
CID 162761462
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate
CID 155364156
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
tert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate
CID 113261588

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H](C1)NC(=O)N2c1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of 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?
The InChIKey is GKMPUDJJQYLNSA-UONOGXRCSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-21(2,3)29-20(27)24-9-4-5-14-13(11-24)22-18(26)25(14)19-23-17-12-8-10-28-15(12)6-7-16(17)30-19/h6-7,13-14H,4-5,8-11H2,1-3H3,(H,22,26)/t13-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 430.53 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170030685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).