tert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate

C17H27N5O2S — CID 133380896

IUPACtert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nn3cc(C(C)(C)C)nc3s2)C1
InChIInChI=1S/C17H27N5O2S/c1-16(2,3)12-10-22-13(19-12)25-14(20-22)21-8-7-11(9-21)18-15(23)24-17(4,5)6/h10-11H,7-9H2,1-6H3,(H,18,23)/t11-/m1/s1
InChIKeyLJTYNBYWOQDLMG-LLVKDONJSA-N
MW365.50 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate (PubChem CID 133380896) has the molecular formula C17H27N5O2S and a molecular weight of 365.50 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate
PubChem CID133380896
Molecular FormulaC17H27N5O2S
Molecular Weight365.50 g/mol
Exact Mass365.19
IUPAC Nametert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nn3cc(C(C)(C)C)nc3s2)C1
InChIInChI=1S/C17H27N5O2S/c1-16(2,3)12-10-22-13(19-12)25-14(20-22)21-8-7-11(9-21)18-15(23)24-17(4,5)6/h10-11H,7-9H2,1-6H3,(H,18,23)/t11-/m1/s1
InChIKeyLJTYNBYWOQDLMG-LLVKDONJSA-N
XLogP3.19
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395518
tert-butyl N-[(3R)-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]carbamate
CID 133383826
tert-butyl N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate
CID 133320499
6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 97262688
[1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55545351
tert-butyl N-[1-(4-amino-1-methylpyrazol-3-yl)pyrrolidin-3-yl]carbamate
CID 122613808
tert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate
CID 133380890
tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 71503698
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 126850002
tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
CID 77496249
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate (CID 133380896) is tert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2nn3cc(C(C)(C)C)nc3s2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is LJTYNBYWOQDLMG-LLVKDONJSA-N. The full InChI is InChI=1S/C17H27N5O2S/c1-16(2,3)12-10-22-13(19-12)25-14(20-22)21-8-7-11(9-21)18-15(23)24-17(4,5)6/h10-11H,7-9H2,1-6H3,(H,18,23)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 365.50 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 133380896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).