4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride

C20H21Cl2N3O2 — CID 3078397

IUPAC4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2ccc(Cl)cc2)c(CN2CCN(c3ccccc3)CC2)o1
InChIInChI=1S/C20H20ClN3O2.ClH/c21-16-8-6-15(7-9-16)19-18(26-20(25)22-19)14-23-10-12-24(13-11-23)17-4-2-1-3-5-17;/h1-9H,10-14H2,(H,22,25);1H
InChIKeyUNBSYTBQZGLKFC-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.03
Rot. Bonds4

About 4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride

4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride (PubChem CID 3078397) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride
PubChem CID3078397
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2ccc(Cl)cc2)c(CN2CCN(c3ccccc3)CC2)o1
InChIInChI=1S/C20H20ClN3O2.ClH/c21-16-8-6-15(7-9-16)19-18(26-20(25)22-19)14-23-10-12-24(13-11-23)17-4-2-1-3-5-17;/h1-9H,10-14H2,(H,22,25);1H
InChIKeyUNBSYTBQZGLKFC-UHFFFAOYSA-N
XLogP4.03
TPSA52.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride?
The IUPAC name of 4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride (CID 3078397) is 4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride.
What is the SMILES notation for 4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride?
The canonical SMILES for 4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride is Cl.O=c1[nH]c(-c2ccc(Cl)cc2)c(CN2CCN(c3ccccc3)CC2)o1.
What is the InChIKey of 4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride?
The InChIKey is UNBSYTBQZGLKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2.ClH/c21-16-8-6-15(7-9-16)19-18(26-20(25)22-19)14-23-10-12-24(13-11-23)17-4-2-1-3-5-17;/h1-9H,10-14H2,(H,22,25);1H.
What are the key properties of 4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride?
4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride has a molecular weight of 406.31 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-1,3-oxazol-2-one;hydrochloride is sourced from PubChem (CID 3078397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).