[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone

C19H18BrN3O2 — CID 50822463

IUPAC[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(Cc2noc3ccccc23)CC1
InChIInChI=1S/C19H18BrN3O2/c20-15-7-5-14(6-8-15)19(24)23-11-9-22(10-12-23)13-17-16-3-1-2-4-18(16)25-21-17/h1-8H,9-13H2
InChIKeyKSKBPCFTWBITLQ-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.55
Rot. Bonds3

About [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone

[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone (PubChem CID 50822463) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone
PubChem CID50822463
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(Cc2noc3ccccc23)CC1
InChIInChI=1S/C19H18BrN3O2/c20-15-7-5-14(6-8-15)19(24)23-11-9-22(10-12-23)13-17-16-3-1-2-4-18(16)25-21-17/h1-8H,9-13H2
InChIKeyKSKBPCFTWBITLQ-UHFFFAOYSA-N
XLogP3.55
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone?
The IUPAC name of [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone (CID 50822463) is [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)N1CCN(Cc2noc3ccccc23)CC1.
What is the InChIKey of [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone?
The InChIKey is KSKBPCFTWBITLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c20-15-7-5-14(6-8-15)19(24)23-11-9-22(10-12-23)13-17-16-3-1-2-4-18(16)25-21-17/h1-8H,9-13H2.
What are the key properties of [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone?
[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone has a molecular weight of 400.28 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 50822463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).