N-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine

C20H26N2O2S — CID 134232424

IUPACN-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine
SMILESCOc1ccsc1-c1cc(CNC2CC3CC4CCC2C(C4)C3)no1
InChIInChI=1S/C20H26N2O2S/c1-23-18-4-5-25-20(18)19-10-15(22-24-19)11-21-17-9-13-6-12-2-3-16(17)14(7-12)8-13/h4-5,10,12-14,16-17,21H,2-3,6-9,11H2,1H3
InChIKeyLLHAEAGGHRIMRU-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.72
Rot. Bonds5

About N-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine

N-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine (PubChem CID 134232424) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is N-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine.

Molecular Properties

Compound NameN-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine
PubChem CID134232424
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC NameN-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine
SMILESCOc1ccsc1-c1cc(CNC2CC3CC4CCC2C(C4)C3)no1
InChIInChI=1S/C20H26N2O2S/c1-23-18-4-5-25-20(18)19-10-15(22-24-19)11-21-17-9-13-6-12-2-3-16(17)14(7-12)8-13/h4-5,10,12-14,16-17,21H,2-3,6-9,11H2,1H3
InChIKeyLLHAEAGGHRIMRU-UHFFFAOYSA-N
XLogP4.72
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine?
The IUPAC name of N-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine (CID 134232424) is N-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine.
What is the SMILES notation for N-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine?
The canonical SMILES for N-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine is COc1ccsc1-c1cc(CNC2CC3CC4CCC2C(C4)C3)no1.
What is the InChIKey of N-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine?
The InChIKey is LLHAEAGGHRIMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-23-18-4-5-25-20(18)19-10-15(22-24-19)11-21-17-9-13-6-12-2-3-16(17)14(7-12)8-13/h4-5,10,12-14,16-17,21H,2-3,6-9,11H2,1H3.
What are the key properties of N-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine?
N-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine has a molecular weight of 358.51 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxythiophen-2-yl)-1,2-oxazol-3-yl]methyl]tricyclo[5.3.1.04,9]undecan-3-amine is sourced from PubChem (CID 134232424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).