2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole

C14H20N2OS — CID 124546568

IUPAC2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole
SMILESC=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1csc(C)n1)C2
InChIInChI=1S/C14H20N2OS/c1-3-6-17-14-11-4-5-13(14)16(7-11)8-12-9-18-10(2)15-12/h3,9,11,13-14H,1,4-8H2,2H3/t11-,13+,14+/m0/s1
InChIKeyWTNTWCSMVXJETF-IACUBPJLSA-N
MW264.39 g/mol
LogP2.62
Rot. Bonds5

About 2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole

2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole (PubChem CID 124546568) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole
PubChem CID124546568
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole
SMILESC=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1csc(C)n1)C2
InChIInChI=1S/C14H20N2OS/c1-3-6-17-14-11-4-5-13(14)16(7-11)8-12-9-18-10(2)15-12/h3,9,11,13-14H,1,4-8H2,2H3/t11-,13+,14+/m0/s1
InChIKeyWTNTWCSMVXJETF-IACUBPJLSA-N
XLogP2.62
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole (CID 124546568) is 2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole is C=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1csc(C)n1)C2.
What is the InChIKey of 2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole?
The InChIKey is WTNTWCSMVXJETF-IACUBPJLSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-3-6-17-14-11-4-5-13(14)16(7-11)8-12-9-18-10(2)15-12/h3,9,11,13-14H,1,4-8H2,2H3/t11-,13+,14+/m0/s1.
What are the key properties of 2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole?
2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole has a molecular weight of 264.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(1R,4S,7R)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 124546568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).