2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole

C22H21N3OS — CID 71624882

IUPAC2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole
SMILESc1csc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)c1
InChIInChI=1S/C22H21N3OS/c1-2-6-21-20(5-1)23-22(26-21)17-7-9-18(10-8-17)25-13-11-24(12-14-25)16-19-4-3-15-27-19/h1-10,15H,11-14,16H2
InChIKeyLBIAJGFUKTWUOU-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.88
Rot. Bonds4

About 2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole

2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole (PubChem CID 71624882) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole
PubChem CID71624882
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole
SMILESc1csc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)c1
InChIInChI=1S/C22H21N3OS/c1-2-6-21-20(5-1)23-22(26-21)17-7-9-18(10-8-17)25-13-11-24(12-14-25)16-19-4-3-15-27-19/h1-10,15H,11-14,16H2
InChIKeyLBIAJGFUKTWUOU-UHFFFAOYSA-N
XLogP4.88
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole (CID 71624882) is 2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole is c1csc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)c1.
What is the InChIKey of 2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole?
The InChIKey is LBIAJGFUKTWUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-2-6-21-20(5-1)23-22(26-21)17-7-9-18(10-8-17)25-13-11-24(12-14-25)16-19-4-3-15-27-19/h1-10,15H,11-14,16H2.
What are the key properties of 2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole?
2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole has a molecular weight of 375.50 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 71624882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).