tert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate

C21H27N3O3S — CID 175839331

IUPACtert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate
SMILESCC#C[C@@H](C[C@@H](C)NC(=O)OC(C)(C)C)Nc1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C21H27N3O3S/c1-6-7-14(12-13(2)22-20(25)27-21(3,4)5)23-19-24-18-15-10-11-26-16(15)8-9-17(18)28-19/h8-9,13-14H,10-12H2,1-5H3,(H,22,25)(H,23,24)/t13-,14+/m1/s1
InChIKeyUXRGDWGJANWJOH-KGLIPLIRSA-N
MW401.53 g/mol
LogP4.34
Rot. Bonds5

About tert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate

tert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate (PubChem CID 175839331) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is tert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate
PubChem CID175839331
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Nametert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate
SMILESCC#C[C@@H](C[C@@H](C)NC(=O)OC(C)(C)C)Nc1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C21H27N3O3S/c1-6-7-14(12-13(2)22-20(25)27-21(3,4)5)23-19-24-18-15-10-11-26-16(15)8-9-17(18)28-19/h8-9,13-14H,10-12H2,1-5H3,(H,22,25)(H,23,24)/t13-,14+/m1/s1
InChIKeyUXRGDWGJANWJOH-KGLIPLIRSA-N
XLogP4.34
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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 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
CID 174090132
CID 174090132
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
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-[(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 N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate
CID 156812573
2-[(2S)-2-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-3-hydroxypropyl]isoindole-1,3-dione
CID 162761426
tert-butyl N-[1-(8,9-dihydro-7H-pyrano[2,3-g]indol-1-yl)propan-2-yl]carbamate
CID 22282652
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,4S)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxan-4-ol
CID 170031946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate is CC#C[C@@H](C[C@@H](C)NC(=O)OC(C)(C)C)Nc1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of tert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate?
The InChIKey is UXRGDWGJANWJOH-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-6-7-14(12-13(2)22-20(25)27-21(3,4)5)23-19-24-18-15-10-11-26-16(15)8-9-17(18)28-19/h8-9,13-14H,10-12H2,1-5H3,(H,22,25)(H,23,24)/t13-,14+/m1/s1.
What are the key properties of tert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate?
tert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate has a molecular weight of 401.53 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,4R)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)hept-5-yn-2-yl]carbamate is sourced from PubChem (CID 175839331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).