tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate

C18H23N3O4S — CID 162761462

IUPACtert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COC[C@H]1Nc1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C18H23N3O4S/c1-18(2,3)25-17(22)20-12-9-23-8-11(12)19-16-21-15-10-6-7-24-13(10)4-5-14(15)26-16/h4-5,11-12H,6-9H2,1-3H3,(H,19,21)(H,20,22)/t11-,12+/m1/s1
InChIKeyKMLRHUMSAYTKAM-NEPJUHHUSA-N
MW377.47 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate (PubChem CID 162761462) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate
PubChem CID162761462
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Nametert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COC[C@H]1Nc1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C18H23N3O4S/c1-18(2,3)25-17(22)20-12-9-23-8-11(12)19-16-21-15-10-6-7-24-13(10)4-5-14(15)26-16/h4-5,11-12H,6-9H2,1-3H3,(H,19,21)(H,20,22)/t11-,12+/m1/s1
InChIKeyKMLRHUMSAYTKAM-NEPJUHHUSA-N
XLogP2.94
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
(3R,4S)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxan-4-ol
CID 170031946
tert-butyl (7S,8S)-7-amino-8-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-4-azaspiro[2.5]octane-4-carboxylate
CID 170031865
CID 174090132
CID 174090132
tert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate
CID 175839331
[(1R,2R,3R)-2-amino-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)cyclopentyl] acetate
CID 177070924
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
tert-butyl 3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-5-methylazepane-1-carboxylate
CID 170030926
(3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine
CID 170379496
(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)cyclopentane-1,2-diamine
CID 177070925

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate (CID 162761462) is tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1COC[C@H]1Nc1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate?
The InChIKey is KMLRHUMSAYTKAM-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-18(2,3)25-17(22)20-12-9-23-8-11(12)19-16-21-15-10-6-7-24-13(10)4-5-14(15)26-16/h4-5,11-12H,6-9H2,1-3H3,(H,19,21)(H,20,22)/t11-,12+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate?
tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate has a molecular weight of 377.47 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate is sourced from PubChem (CID 162761462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).