3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one

C18H20ClN3O3S — CID 60557703

IUPAC3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(C(=O)N2CCN(C(=O)CCSc3ccc(Cl)cc3)CC2)on1
InChIInChI=1S/C18H20ClN3O3S/c1-13-12-16(25-20-13)18(24)22-9-7-21(8-10-22)17(23)6-11-26-15-4-2-14(19)3-5-15/h2-5,12H,6-11H2,1H3
InChIKeyJAOOKAVEPYPPHS-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.10
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one

3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 60557703) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID60557703
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(C(=O)N2CCN(C(=O)CCSc3ccc(Cl)cc3)CC2)on1
InChIInChI=1S/C18H20ClN3O3S/c1-13-12-16(25-20-13)18(24)22-9-7-21(8-10-22)17(23)6-11-26-15-4-2-14(19)3-5-15/h2-5,12H,6-11H2,1H3
InChIKeyJAOOKAVEPYPPHS-UHFFFAOYSA-N
XLogP3.10
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one (CID 60557703) is 3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one is Cc1cc(C(=O)N2CCN(C(=O)CCSc3ccc(Cl)cc3)CC2)on1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is JAOOKAVEPYPPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-13-12-16(25-20-13)18(24)22-9-7-21(8-10-22)17(23)6-11-26-15-4-2-14(19)3-5-15/h2-5,12H,6-11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one?
3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 393.90 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 60557703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).