N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine

C20H20N4S — CID 75382869

IUPACN-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine
SMILESCC(NCc1cccc(Cn2cccn2)c1)c1cnc2ccsc2c1
InChIInChI=1S/C20H20N4S/c1-15(18-11-20-19(22-13-18)6-9-25-20)21-12-16-4-2-5-17(10-16)14-24-8-3-7-23-24/h2-11,13,15,21H,12,14H2,1H3
InChIKeyHKQJDDQAEJYEPF-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.39
Rot. Bonds6

About N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine

N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine (PubChem CID 75382869) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine.

Molecular Properties

Compound NameN-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine
PubChem CID75382869
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC NameN-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine
SMILESCC(NCc1cccc(Cn2cccn2)c1)c1cnc2ccsc2c1
InChIInChI=1S/C20H20N4S/c1-15(18-11-20-19(22-13-18)6-9-25-20)21-12-16-4-2-5-17(10-16)14-24-8-3-7-23-24/h2-11,13,15,21H,12,14H2,1H3
InChIKeyHKQJDDQAEJYEPF-UHFFFAOYSA-N
XLogP4.39
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine?
The IUPAC name of N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine (CID 75382869) is N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine.
What is the SMILES notation for N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine?
The canonical SMILES for N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine is CC(NCc1cccc(Cn2cccn2)c1)c1cnc2ccsc2c1.
What is the InChIKey of N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine?
The InChIKey is HKQJDDQAEJYEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S/c1-15(18-11-20-19(22-13-18)6-9-25-20)21-12-16-4-2-5-17(10-16)14-24-8-3-7-23-24/h2-11,13,15,21H,12,14H2,1H3.
What are the key properties of N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine?
N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine has a molecular weight of 348.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine is sourced from PubChem (CID 75382869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).