5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one

C20H20ClN3O3 — CID 110390433

IUPAC5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(CCc1ccc2oc(=O)[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20ClN3O3/c21-15-2-1-3-16(13-15)23-8-10-24(11-9-23)19(25)7-5-14-4-6-18-17(12-14)22-20(26)27-18/h1-4,6,12-13H,5,7-11H2,(H,22,26)
InChIKeyPNLRWTZXIFWJIZ-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.06
Rot. Bonds4

About 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one

5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one (PubChem CID 110390433) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one
PubChem CID110390433
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(CCc1ccc2oc(=O)[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20ClN3O3/c21-15-2-1-3-16(13-15)23-8-10-24(11-9-23)19(25)7-5-14-4-6-18-17(12-14)22-20(26)27-18/h1-4,6,12-13H,5,7-11H2,(H,22,26)
InChIKeyPNLRWTZXIFWJIZ-UHFFFAOYSA-N
XLogP3.06
TPSA69.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one
CID 110390420
5-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110662236
5-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361243
N-(3-chlorophenyl)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxamide
CID 110361358
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one
CID 53185924
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 2683207
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 26696213
4-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120564149
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
5-(2-morpholin-4-yl-2-oxoethyl)-3H-1,3-benzoxazol-2-one
CID 110773942
3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 110390612

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one (CID 110390433) is 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one is O=C(CCc1ccc2oc(=O)[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is PNLRWTZXIFWJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-15-2-1-3-16(13-15)23-8-10-24(11-9-23)19(25)7-5-14-4-6-18-17(12-14)22-20(26)27-18/h1-4,6,12-13H,5,7-11H2,(H,22,26).
What are the key properties of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one?
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 385.85 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110390433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).