tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate

C20H24N4O4S — CID 177070929

IUPACtert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H]2NC(=O)N(c3nc4c5c(ccc4s3)OCC5)[C@@H]2C1
InChIInChI=1S/C20H24N4O4S/c1-20(2,3)28-19(26)21-10-8-12-13(9-10)24(17(25)22-12)18-23-16-11-6-7-27-14(11)4-5-15(16)29-18/h4-5,10,12-13H,6-9H2,1-3H3,(H,21,26)(H,22,25)/t10-,12+,13-/m1/s1
InChIKeyVSTPSICPPIWZBK-KGYLQXTDSA-N
MW416.50 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate

tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate (PubChem CID 177070929) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate
PubChem CID177070929
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Nametert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H]2NC(=O)N(c3nc4c5c(ccc4s3)OCC5)[C@@H]2C1
InChIInChI=1S/C20H24N4O4S/c1-20(2,3)28-19(26)21-10-8-12-13(9-10)24(17(25)22-12)18-23-16-11-6-7-27-14(11)4-5-15(16)29-18/h4-5,10,12-13H,6-9H2,1-3H3,(H,21,26)(H,22,25)/t10-,12+,13-/m1/s1
InChIKeyVSTPSICPPIWZBK-KGYLQXTDSA-N
XLogP3.19
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate with MolForge

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Related Compounds

2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile
CID 177070937
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
(3aR,6S,7aR)-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 162761451
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
(3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-isocyano-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
CID 170519521
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-(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
(5S)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4,5-dimethylimidazolidin-2-one
CID 166682478
(3aR,4R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-(dimethylamino)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445465
(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 N-[(1S,2R,5R)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-5-[(2,2,2-trifluoroacetyl)amino]cyclopentyl]carbamate
CID 175847135
(3aR,6R,6aS)-6-(3,3-difluoroazetidin-1-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 177070913

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate (CID 177070929) is tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2NC(=O)N(c3nc4c5c(ccc4s3)OCC5)[C@@H]2C1.
What is the InChIKey of tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate?
The InChIKey is VSTPSICPPIWZBK-KGYLQXTDSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-20(2,3)28-19(26)21-10-8-12-13(9-10)24(17(25)22-12)18-23-16-11-6-7-27-14(11)4-5-15(16)29-18/h4-5,10,12-13H,6-9H2,1-3H3,(H,21,26)(H,22,25)/t10-,12+,13-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate?
tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate has a molecular weight of 416.50 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate is sourced from PubChem (CID 177070929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).