2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride

C18H24Cl3N3O2S — CID 119471229

IUPAC2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride
SMILESCC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)N1CCNCC1C.Cl.Cl
InChIInChI=1S/C18H22ClN3O2S.2ClH/c1-12-9-20-7-8-22(12)18(23)13(2)25-11-17-21-10-16(24-17)14-3-5-15(19)6-4-14;;/h3-6,10,12-13,20H,7-9,11H2,1-2H3;2*1H
InChIKeyMEGYQIALZNDCNM-UHFFFAOYSA-N
MW452.84 g/mol
LogP4.28
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride

2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride (PubChem CID 119471229) has the molecular formula C18H24Cl3N3O2S and a molecular weight of 452.84 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride
PubChem CID119471229
Molecular FormulaC18H24Cl3N3O2S
Molecular Weight452.84 g/mol
Exact Mass451.07
IUPAC Name2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride
SMILESCC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)N1CCNCC1C.Cl.Cl
InChIInChI=1S/C18H22ClN3O2S.2ClH/c1-12-9-20-7-8-22(12)18(23)13(2)25-11-17-21-10-16(24-17)14-3-5-15(19)6-4-14;;/h3-6,10,12-13,20H,7-9,11H2,1-2H3;2*1H
InChIKeyMEGYQIALZNDCNM-UHFFFAOYSA-N
XLogP4.28
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride (CID 119471229) is 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride is CC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)N1CCNCC1C.Cl.Cl.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride?
The InChIKey is MEGYQIALZNDCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S.2ClH/c1-12-9-20-7-8-22(12)18(23)13(2)25-11-17-21-10-16(24-17)14-3-5-15(19)6-4-14;;/h3-6,10,12-13,20H,7-9,11H2,1-2H3;2*1H.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride?
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride has a molecular weight of 452.84 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119471229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).