tert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate

C21H28N4O5S — CID 55468277

IUPACtert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)n2)o1
InChIInChI=1S/C21H28N4O5S/c1-13(26)22-10-15-7-8-17(29-15)16-12-31-19(23-16)24-18(27)14-6-5-9-25(11-14)20(28)30-21(2,3)4/h7-8,12,14H,5-6,9-11H2,1-4H3,(H,22,26)(H,23,24,27)
InChIKeyRLRIQCPBMKNRHQ-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.62
Rot. Bonds5

About tert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 55468277) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is tert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID55468277
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Nametert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)n2)o1
InChIInChI=1S/C21H28N4O5S/c1-13(26)22-10-15-7-8-17(29-15)16-12-31-19(23-16)24-18(27)14-6-5-9-25(11-14)20(28)30-21(2,3)4/h7-8,12,14H,5-6,9-11H2,1-4H3,(H,22,26)(H,23,24,27)
InChIKeyRLRIQCPBMKNRHQ-UHFFFAOYSA-N
XLogP3.62
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 55467468
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 47016276
tert-butyl 3-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 55503858
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 119696349
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 42380720
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43059787
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 47017638
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 112802274
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 43060186
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98596396
tert-butyl 3-[(1-methylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 18152683

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate (CID 55468277) is tert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate is CC(=O)NCc1ccc(-c2csc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)n2)o1.
What is the InChIKey of tert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is RLRIQCPBMKNRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-13(26)22-10-15-7-8-17(29-15)16-12-31-19(23-16)24-18(27)14-6-5-9-25(11-14)20(28)30-21(2,3)4/h7-8,12,14H,5-6,9-11H2,1-4H3,(H,22,26)(H,23,24,27).
What are the key properties of tert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 55468277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).