3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide

C17H27N3OS — CID 118766173

IUPAC3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide
SMILESCC(C)(C)c1csc(CNC(=O)CCN2C[C@@H]3CC[C@H]2C3)n1
InChIInChI=1S/C17H27N3OS/c1-17(2,3)14-11-22-16(19-14)9-18-15(21)6-7-20-10-12-4-5-13(20)8-12/h11-13H,4-10H2,1-3H3,(H,18,21)/t12-,13+/m1/s1
InChIKeyRMUGUXWYQUHBKJ-OLZOCXBDSA-N
MW321.49 g/mol
LogP2.93
Rot. Bonds5

About 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide

3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide (PubChem CID 118766173) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide
PubChem CID118766173
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide
SMILESCC(C)(C)c1csc(CNC(=O)CCN2C[C@@H]3CC[C@H]2C3)n1
InChIInChI=1S/C17H27N3OS/c1-17(2,3)14-11-22-16(19-14)9-18-15(21)6-7-20-10-12-4-5-13(20)8-12/h11-13H,4-10H2,1-3H3,(H,18,21)/t12-,13+/m1/s1
InChIKeyRMUGUXWYQUHBKJ-OLZOCXBDSA-N
XLogP2.93
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide?
The IUPAC name of 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide (CID 118766173) is 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide.
What is the SMILES notation for 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide?
The canonical SMILES for 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide is CC(C)(C)c1csc(CNC(=O)CCN2C[C@@H]3CC[C@H]2C3)n1.
What is the InChIKey of 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide?
The InChIKey is RMUGUXWYQUHBKJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-17(2,3)14-11-22-16(19-14)9-18-15(21)6-7-20-10-12-4-5-13(20)8-12/h11-13H,4-10H2,1-3H3,(H,18,21)/t12-,13+/m1/s1.
What are the key properties of 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide?
3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide has a molecular weight of 321.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide is sourced from PubChem (CID 118766173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).