[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone

C22H24ClN3O2 — CID 162432684

IUPAC[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)C1CN(C(=O)c2ccc3oc(-c4cccc(Cl)c4)nc3c2)CCN1C
InChIInChI=1S/C22H24ClN3O2/c1-14(2)19-13-26(10-9-25(19)3)22(27)16-7-8-20-18(12-16)24-21(28-20)15-5-4-6-17(23)11-15/h4-8,11-12,14,19H,9-10,13H2,1-3H3
InChIKeyWRQSMYUWMQHJKC-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.56
Rot. Bonds3

About [2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone

[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 162432684) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone
PubChem CID162432684
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)C1CN(C(=O)c2ccc3oc(-c4cccc(Cl)c4)nc3c2)CCN1C
InChIInChI=1S/C22H24ClN3O2/c1-14(2)19-13-26(10-9-25(19)3)22(27)16-7-8-20-18(12-16)24-21(28-20)15-5-4-6-17(23)11-15/h4-8,11-12,14,19H,9-10,13H2,1-3H3
InChIKeyWRQSMYUWMQHJKC-UHFFFAOYSA-N
XLogP4.56
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone (CID 162432684) is [2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone is CC(C)C1CN(C(=O)c2ccc3oc(-c4cccc(Cl)c4)nc3c2)CCN1C.
What is the InChIKey of [2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is WRQSMYUWMQHJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-14(2)19-13-26(10-9-25(19)3)22(27)16-7-8-20-18(12-16)24-21(28-20)15-5-4-6-17(23)11-15/h4-8,11-12,14,19H,9-10,13H2,1-3H3.
What are the key properties of [2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone?
[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 397.91 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 162432684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).