tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate

C18H19N3O2S — CID 164907682

IUPACtert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(c3nc4cc(C#N)ccc4s3)(C1)C2
InChIInChI=1S/C18H19N3O2S/c1-16(2,3)23-15(22)21-18-8-17(9-18,10-18)14-20-12-6-11(7-19)4-5-13(12)24-14/h4-6H,8-10H2,1-3H3,(H,21,22)
InChIKeyQUMATBFJTTVAOD-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.87
Rot. Bonds2

About tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 164907682) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID164907682
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Nametert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(c3nc4cc(C#N)ccc4s3)(C1)C2
InChIInChI=1S/C18H19N3O2S/c1-16(2,3)23-15(22)21-18-8-17(9-18,10-18)14-20-12-6-11(7-19)4-5-13(12)24-14/h4-6H,8-10H2,1-3H3,(H,21,22)
InChIKeyQUMATBFJTTVAOD-UHFFFAOYSA-N
XLogP3.87
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate
CID 137332820
2-tert-butyl-1,3-benzothiazole-5-carbonitrile
CID 117308454
tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
CID 46856381
tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate
CID 169100257
3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid
CID 88708138
tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 155634439
tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
CID 118213920
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
tert-butyl N-[5-cyano-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 168926547
tert-butyl (2S,4S)-4-[4-(5-cyano-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67508004
3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid
CID 175427268
tert-butyl N-(6-cyano-3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
CID 130119912

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate (CID 164907682) is tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)NC12CC(c3nc4cc(C#N)ccc4s3)(C1)C2.
What is the InChIKey of tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is QUMATBFJTTVAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-16(2,3)23-15(22)21-18-8-17(9-18,10-18)14-20-12-6-11(7-19)4-5-13(12)24-14/h4-6H,8-10H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 341.44 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 164907682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).