(1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane

C18H18N4S — CID 46890770

IUPAC(1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3sccc3c2)cn1
InChIInChI=1S/C18H18N4S/c1-21-10-15-7-14(21)11-22(15)18-9-19-16(8-20-18)12-2-3-17-13(6-12)4-5-23-17/h2-6,8-9,14-15H,7,10-11H2,1H3/t14-,15-/m0/s1
InChIKeyPTTYWIWCCUTHGV-GJZGRUSLSA-N
MW322.44 g/mol
LogP3.25
Rot. Bonds2

About (1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 46890770) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is (1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID46890770
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name(1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3sccc3c2)cn1
InChIInChI=1S/C18H18N4S/c1-21-10-15-7-14(21)11-22(15)18-9-19-16(8-20-18)12-2-3-17-13(6-12)4-5-23-17/h2-6,8-9,14-15H,7,10-11H2,1H3/t14-,15-/m0/s1
InChIKeyPTTYWIWCCUTHGV-GJZGRUSLSA-N
XLogP3.25
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 46890770) is (1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3sccc3c2)cn1.
What is the InChIKey of (1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is PTTYWIWCCUTHGV-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H18N4S/c1-21-10-15-7-14(21)11-22(15)18-9-19-16(8-20-18)12-2-3-17-13(6-12)4-5-23-17/h2-6,8-9,14-15H,7,10-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 322.44 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[5-(1-benzothiophen-5-yl)pyrazin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 46890770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).