2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine

C24H24N4S — CID 53385433

IUPAC2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine
SMILESc1ccc(Cc2cnc(N3CCN(Cc4csc5ccccc45)CC3)nc2)cc1
InChIInChI=1S/C24H24N4S/c1-2-6-19(7-3-1)14-20-15-25-24(26-16-20)28-12-10-27(11-13-28)17-21-18-29-23-9-5-4-8-22(21)23/h1-9,15-16,18H,10-14,17H2
InChIKeyJKBBXQWSUXYSFY-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.60
Rot. Bonds5

About 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine

2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine (PubChem CID 53385433) has the molecular formula C24H24N4S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine
PubChem CID53385433
Molecular FormulaC24H24N4S
Molecular Weight400.55 g/mol
Exact Mass400.17
IUPAC Name2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine
SMILESc1ccc(Cc2cnc(N3CCN(Cc4csc5ccccc45)CC3)nc2)cc1
InChIInChI=1S/C24H24N4S/c1-2-6-19(7-3-1)14-20-15-25-24(26-16-20)28-12-10-27(11-13-28)17-21-18-29-23-9-5-4-8-22(21)23/h1-9,15-16,18H,10-14,17H2
InChIKeyJKBBXQWSUXYSFY-UHFFFAOYSA-N
XLogP4.60
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine?
The IUPAC name of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine (CID 53385433) is 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine.
What is the SMILES notation for 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine?
The canonical SMILES for 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine is c1ccc(Cc2cnc(N3CCN(Cc4csc5ccccc45)CC3)nc2)cc1.
What is the InChIKey of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine?
The InChIKey is JKBBXQWSUXYSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4S/c1-2-6-19(7-3-1)14-20-15-25-24(26-16-20)28-12-10-27(11-13-28)17-21-18-29-23-9-5-4-8-22(21)23/h1-9,15-16,18H,10-14,17H2.
What are the key properties of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine?
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine has a molecular weight of 400.55 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-benzylpyrimidine is sourced from PubChem (CID 53385433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).