3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine

C22H26FN5S — CID 156875257

IUPAC3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine
SMILESCc1cnc(-c2cnc(NCCN3CCCC3)c(C(C)c3ccc(F)cc3)n2)s1
InChIInChI=1S/C22H26FN5S/c1-15-13-26-22(29-15)19-14-25-21(24-9-12-28-10-3-4-11-28)20(27-19)16(2)17-5-7-18(23)8-6-17/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,25)
InChIKeyZWEAPZGEHJRBHI-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.71
Rot. Bonds7

About 3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine

3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine (PubChem CID 156875257) has the molecular formula C22H26FN5S and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine
PubChem CID156875257
Molecular FormulaC22H26FN5S
Molecular Weight411.55 g/mol
Exact Mass411.19
IUPAC Name3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine
SMILESCc1cnc(-c2cnc(NCCN3CCCC3)c(C(C)c3ccc(F)cc3)n2)s1
InChIInChI=1S/C22H26FN5S/c1-15-13-26-22(29-15)19-14-25-21(24-9-12-28-10-3-4-11-28)20(27-19)16(2)17-5-7-18(23)8-6-17/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,25)
InChIKeyZWEAPZGEHJRBHI-UHFFFAOYSA-N
XLogP4.71
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine (CID 156875257) is 3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine is Cc1cnc(-c2cnc(NCCN3CCCC3)c(C(C)c3ccc(F)cc3)n2)s1.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine?
The InChIKey is ZWEAPZGEHJRBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5S/c1-15-13-26-22(29-15)19-14-25-21(24-9-12-28-10-3-4-11-28)20(27-19)16(2)17-5-7-18(23)8-6-17/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,25).
What are the key properties of 3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine?
3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine has a molecular weight of 411.55 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine is sourced from PubChem (CID 156875257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).