3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride

C18H23Cl2N3OS2 — CID 3058607

IUPAC3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride
SMILESCSc1nc(C)c(C(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)s1.Cl
InChIInChI=1S/C18H22ClN3OS2.ClH/c1-13-17(25-18(20-13)24-2)16(23)7-8-21-9-11-22(12-10-21)15-5-3-14(19)4-6-15;/h3-6H,7-12H2,1-2H3;1H
InChIKeyBXDPCHVXLKKOOW-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.64
Rot. Bonds6

About 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride

3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride (PubChem CID 3058607) has the molecular formula C18H23Cl2N3OS2 and a molecular weight of 432.44 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride
PubChem CID3058607
Molecular FormulaC18H23Cl2N3OS2
Molecular Weight432.44 g/mol
Exact Mass431.07
IUPAC Name3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride
SMILESCSc1nc(C)c(C(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)s1.Cl
InChIInChI=1S/C18H22ClN3OS2.ClH/c1-13-17(25-18(20-13)24-2)16(23)7-8-21-9-11-22(12-10-21)15-5-3-14(19)4-6-15;/h3-6H,7-12H2,1-2H3;1H
InChIKeyBXDPCHVXLKKOOW-UHFFFAOYSA-N
XLogP4.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride (CID 3058607) is 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride is CSc1nc(C)c(C(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)s1.Cl.
What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride?
The InChIKey is BXDPCHVXLKKOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS2.ClH/c1-13-17(25-18(20-13)24-2)16(23)7-8-21-9-11-22(12-10-21)15-5-3-14(19)4-6-15;/h3-6H,7-12H2,1-2H3;1H.
What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride?
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride has a molecular weight of 432.44 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 3058607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).