tert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

C17H22N2O3S — CID 163272424

IUPACtert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
SMILESCc1nc2c(s1)CC1(CCN(C(=O)OC(C)(C)C)CC1)C2=C=O
InChIInChI=1S/C17H22N2O3S/c1-11-18-14-12(10-20)17(9-13(14)23-11)5-7-19(8-6-17)15(21)22-16(2,3)4/h5-9H2,1-4H3
InChIKeyXJTRTEBVAQYIBL-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.24
Rot. Bonds

About tert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

tert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 163272424) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
PubChem CID163272424
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nametert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
SMILESCc1nc2c(s1)CC1(CCN(C(=O)OC(C)(C)C)CC1)C2=C=O
InChIInChI=1S/C17H22N2O3S/c1-11-18-14-12(10-20)17(9-13(14)23-11)5-7-19(8-6-17)15(21)22-16(2,3)4/h5-9H2,1-4H3
InChIKeyXJTRTEBVAQYIBL-UHFFFAOYSA-N
XLogP3.24
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142433800
tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142433990
tert-butyl 6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 148797222
tert-butyl 4-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 149048268
tert-butyl 2-chloro-6-(oxomethylidene)spiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 153560328
tert-butyl (4E)-2'-tert-butyl-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 153580366
tert-butyl (4E)-4-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 155129583
tert-butyl 2-methyl-6-oxospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 155164220
Tert-butyl spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 155180015
tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 155623250
tert-butyl (6Z)-6-[(S)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 155623279
tert-butyl 2-chloro-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 163272422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (CID 163272424) is tert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is Cc1nc2c(s1)CC1(CCN(C(=O)OC(C)(C)C)CC1)C2=C=O.
What is the InChIKey of tert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The InChIKey is XJTRTEBVAQYIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-11-18-14-12(10-20)17(9-13(14)23-11)5-7-19(8-6-17)15(21)22-16(2,3)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
tert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-(oxomethylidene)spiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 163272424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).