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

C21H25F3N4O4S — CID 175847135

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H](NC(=O)C(F)(F)F)CC[C@H]1Nc1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C21H25F3N4O4S/c1-20(2,3)32-19(30)28-16-11(25-17(29)21(22,23)24)4-5-12(16)26-18-27-15-10-8-9-31-13(10)6-7-14(15)33-18/h6-7,11-12,16H,4-5,8-9H2,1-3H3,(H,25,29)(H,26,27)(H,28,30)/t11-,12-,16+/m1/s1
InChIKeyHGZZLZBRMWJRHF-HSMVNMDESA-N
MW486.52 g/mol
LogP3.75
Rot. Bonds4

About 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

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 (PubChem CID 175847135) has the molecular formula C21H25F3N4O4S and a molecular weight of 486.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175847135
Molecular FormulaC21H25F3N4O4S
Molecular Weight486.52 g/mol
Exact Mass486.15
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H](NC(=O)C(F)(F)F)CC[C@H]1Nc1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C21H25F3N4O4S/c1-20(2,3)32-19(30)28-16-11(25-17(29)21(22,23)24)4-5-12(16)26-18-27-15-10-8-9-31-13(10)6-7-14(15)33-18/h6-7,11-12,16H,4-5,8-9H2,1-3H3,(H,25,29)(H,26,27)(H,28,30)/t11-,12-,16+/m1/s1
InChIKeyHGZZLZBRMWJRHF-HSMVNMDESA-N
XLogP3.75
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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 (4S,5R)-4-amino-5-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)azepane-1-carboxylate
CID 170379619
tert-butyl (3S)-3-amino-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)pyrrolidine-1-carboxylate
CID 170030630
[(1R,2R,3R)-2-amino-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)cyclopentyl] acetate
CID 177070924
CID 174090132
CID 174090132
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
(3R,4S)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxan-4-ol
CID 170031946
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 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
(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
(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 N-[2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate
CID 87320947

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1[C@H](NC(=O)C(F)(F)F)CC[C@H]1Nc1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of 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?
The InChIKey is HGZZLZBRMWJRHF-HSMVNMDESA-N. The full InChI is InChI=1S/C21H25F3N4O4S/c1-20(2,3)32-19(30)28-16-11(25-17(29)21(22,23)24)4-5-12(16)26-18-27-15-10-8-9-31-13(10)6-7-14(15)33-18/h6-7,11-12,16H,4-5,8-9H2,1-3H3,(H,25,29)(H,26,27)(H,28,30)/t11-,12-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 486.52 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175847135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).