(3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine

C16H21N3O2S — CID 170379496

IUPAC(3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine
SMILESCC[C@H]1C[C@@H](Nc2nc3c4c(ccc3s2)OCC4)[C@@H](N)CO1
InChIInChI=1S/C16H21N3O2S/c1-2-9-7-12(11(17)8-21-9)18-16-19-15-10-5-6-20-13(10)3-4-14(15)22-16/h3-4,9,11-12H,2,5-8,17H2,1H3,(H,18,19)/t9-,11-,12+/m0/s1
InChIKeyONWHJBAHKXOYNZ-ZMLRMANQSA-N
MW319.43 g/mol
LogP2.54
Rot. Bonds3

About (3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine

(3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine (PubChem CID 170379496) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine.

Molecular Properties

Compound Name(3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine
PubChem CID170379496
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine
SMILESCC[C@H]1C[C@@H](Nc2nc3c4c(ccc3s2)OCC4)[C@@H](N)CO1
InChIInChI=1S/C16H21N3O2S/c1-2-9-7-12(11(17)8-21-9)18-16-19-15-10-5-6-20-13(10)3-4-14(15)22-16/h3-4,9,11-12H,2,5-8,17H2,1H3,(H,18,19)/t9-,11-,12+/m0/s1
InChIKeyONWHJBAHKXOYNZ-ZMLRMANQSA-N
XLogP2.54
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxan-4-ol
CID 170031946
tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate
CID 170030630
(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
[(1R,2R,3R)-2-amino-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)cyclopentyl] acetate
CID 177070924
(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
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 N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate
CID 162761462
7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-amine
CID 167020529
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
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 3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-5-methylazepane-1-carboxylate
CID 170030926

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine?
The IUPAC name of (3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine (CID 170379496) is (3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine.
What is the SMILES notation for (3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine?
The canonical SMILES for (3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine is CC[C@H]1C[C@@H](Nc2nc3c4c(ccc3s2)OCC4)[C@@H](N)CO1.
What is the InChIKey of (3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine?
The InChIKey is ONWHJBAHKXOYNZ-ZMLRMANQSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-2-9-7-12(11(17)8-21-9)18-16-19-15-10-5-6-20-13(10)3-4-14(15)22-16/h3-4,9,11-12H,2,5-8,17H2,1H3,(H,18,19)/t9-,11-,12+/m0/s1.
What are the key properties of (3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine?
(3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine has a molecular weight of 319.43 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine is sourced from PubChem (CID 170379496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).