tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate

C20H28N4O3S — CID 170379619

IUPACtert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)[C@H](Nc2nc3c4c(ccc3s2)OCC4)CC1
InChIInChI=1S/C20H28N4O3S/c1-20(2,3)27-19(25)24-9-6-13(21)14(7-10-24)22-18-23-17-12-8-11-26-15(12)4-5-16(17)28-18/h4-5,13-14H,6-11,21H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyNVBRVYCTTPPLPX-UONOGXRCSA-N
MW404.54 g/mol
LogP3.37
Rot. Bonds2

About tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate

tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate (PubChem CID 170379619) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate
PubChem CID170379619
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Nametert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)[C@H](Nc2nc3c4c(ccc3s2)OCC4)CC1
InChIInChI=1S/C20H28N4O3S/c1-20(2,3)27-19(25)24-9-6-13(21)14(7-10-24)22-18-23-17-12-8-11-26-15(12)4-5-16(17)28-18/h4-5,13-14H,6-11,21H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyNVBRVYCTTPPLPX-UONOGXRCSA-N
XLogP3.37
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate
CID 170030630
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 3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-5-methylazepane-1-carboxylate
CID 170030926
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 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
(3R,4S)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxan-4-ol
CID 170031946
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
(3R,4R,6S)-4-N-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyloxane-3,4-diamine
CID 170379496
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
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
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 86612184

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate (CID 170379619) is tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N)[C@H](Nc2nc3c4c(ccc3s2)OCC4)CC1.
What is the InChIKey of tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate?
The InChIKey is NVBRVYCTTPPLPX-UONOGXRCSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-20(2,3)27-19(25)24-9-6-13(21)14(7-10-24)22-18-23-17-12-8-11-26-15(12)4-5-16(17)28-18/h4-5,13-14H,6-11,21H2,1-3H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate?
tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate has a molecular weight of 404.54 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate is sourced from PubChem (CID 170379619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).