2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid

C21H32N4O3S2 — CID 166779277

IUPAC2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)c1cnc(CSc2cnc(NC3CCCN(C(=O)O)C3C(C)(C)C)s2)o1
InChIInChI=1S/C21H32N4O3S2/c1-20(2,3)14-10-22-15(28-14)12-29-16-11-23-18(30-16)24-13-8-7-9-25(19(26)27)17(13)21(4,5)6/h10-11,13,17H,7-9,12H2,1-6H3,(H,23,24)(H,26,27)
InChIKeyZWJWMQVBMMWWMH-UHFFFAOYSA-N
MW452.65 g/mol
LogP5.69
Rot. Bonds5

About 2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid

2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 166779277) has the molecular formula C21H32N4O3S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID166779277
Molecular FormulaC21H32N4O3S2
Molecular Weight452.65 g/mol
Exact Mass452.19
IUPAC Name2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)c1cnc(CSc2cnc(NC3CCCN(C(=O)O)C3C(C)(C)C)s2)o1
InChIInChI=1S/C21H32N4O3S2/c1-20(2,3)14-10-22-15(28-14)12-29-16-11-23-18(30-16)24-13-8-7-9-25(19(26)27)17(13)21(4,5)6/h10-11,13,17H,7-9,12H2,1-6H3,(H,23,24)(H,26,27)
InChIKeyZWJWMQVBMMWWMH-UHFFFAOYSA-N
XLogP5.69
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid (CID 166779277) is 2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid is CC(C)(C)c1cnc(CSc2cnc(NC3CCCN(C(=O)O)C3C(C)(C)C)s2)o1.
What is the InChIKey of 2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is ZWJWMQVBMMWWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S2/c1-20(2,3)14-10-22-15(28-14)12-29-16-11-23-18(30-16)24-13-8-7-9-25(19(26)27)17(13)21(4,5)6/h10-11,13,17H,7-9,12H2,1-6H3,(H,23,24)(H,26,27).
What are the key properties of 2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid?
2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 452.65 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 166779277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).