N-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine

C16H26N2OS — CID 114365491

IUPACN-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1sc(C2CC3CCC2O3)nc1C(C)C
InChIInChI=1S/C16H26N2OS/c1-9(2)15-14(8-17-10(3)4)20-16(18-15)12-7-11-5-6-13(12)19-11/h9-13,17H,5-8H2,1-4H3
InChIKeyQCEJUBPNZJOJIK-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.80
Rot. Bonds5

About N-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine

N-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine (PubChem CID 114365491) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is N-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
PubChem CID114365491
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC NameN-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1sc(C2CC3CCC2O3)nc1C(C)C
InChIInChI=1S/C16H26N2OS/c1-9(2)15-14(8-17-10(3)4)20-16(18-15)12-7-11-5-6-13(12)19-11/h9-13,17H,5-8H2,1-4H3
InChIKeyQCEJUBPNZJOJIK-UHFFFAOYSA-N
XLogP3.80
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine (CID 114365491) is N-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine is CC(C)NCc1sc(C2CC3CCC2O3)nc1C(C)C.
What is the InChIKey of N-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The InChIKey is QCEJUBPNZJOJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-9(2)15-14(8-17-10(3)4)20-16(18-15)12-7-11-5-6-13(12)19-11/h9-13,17H,5-8H2,1-4H3.
What are the key properties of N-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine?
N-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine has a molecular weight of 294.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 114365491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).