(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

C30H35N3O2SSi — CID 177070925

IUPAC(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
SMILESCC(C)(C)[Si](O[C@@H]1C[C@H](N)[C@H](Nc2nc3c4c(ccc3s2)OCC4)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35N3O2SSi/c1-30(2,3)37(21-10-6-4-7-11-21,22-12-8-5-9-13-22)35-20-18-24(31)25(19-20)32-29-33-28-23-16-17-34-26(23)14-15-27(28)36-29/h4-15,20,24-25H,16-19,31H2,1-3H3,(H,32,33)/t20-,24+,25-/m1/s1
InChIKeyKJPXBIVLKJGBBP-DCEDVJGZSA-N
MW529.78 g/mol
LogP5.08
Rot. Bonds6

About (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

(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 (PubChem CID 177070925) has the molecular formula C30H35N3O2SSi and a molecular weight of 529.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177070925
Molecular FormulaC30H35N3O2SSi
Molecular Weight529.78 g/mol
Exact Mass529.22
IUPAC Name(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
SMILESCC(C)(C)[Si](O[C@@H]1C[C@H](N)[C@H](Nc2nc3c4c(ccc3s2)OCC4)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35N3O2SSi/c1-30(2,3)37(21-10-6-4-7-11-21,22-12-8-5-9-13-22)35-20-18-24(31)25(19-20)32-29-33-28-23-16-17-34-26(23)14-15-27(28)36-29/h4-15,20,24-25H,16-19,31H2,1-3H3,(H,32,33)/t20-,24+,25-/m1/s1
InChIKeyKJPXBIVLKJGBBP-DCEDVJGZSA-N
XLogP5.08
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.78
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine
CID 170379496
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
[(1R,2R,3R)-2-amino-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)cyclopentyl] acetate
CID 177070924
(3R,4S)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxan-4-ol
CID 170031946
4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diamine;4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diol
CID 159197453
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
7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-amine
CID 167020529
CID 174090132
CID 174090132
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
(3-bromocyclobutyl)oxy-tert-butyl-diphenylsilane
CID 142577121

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](O[C@@H]1C[C@H](N)[C@H](Nc2nc3c4c(ccc3s2)OCC4)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is KJPXBIVLKJGBBP-DCEDVJGZSA-N. The full InChI is InChI=1S/C30H35N3O2SSi/c1-30(2,3)37(21-10-6-4-7-11-21,22-12-8-5-9-13-22)35-20-18-24(31)25(19-20)32-29-33-28-23-16-17-34-26(23)14-15-27(28)36-29/h4-15,20,24-25H,16-19,31H2,1-3H3,(H,32,33)/t20-,24+,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 529.78 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177070925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).