[4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone

C22H23N3O2S2 — CID 112808785

IUPAC[4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
SMILESCc1nc(CSc2ccc(C(=O)N3CCN(c4cccc(O)c4)CC3)cc2)cs1
InChIInChI=1S/C22H23N3O2S2/c1-16-23-18(14-28-16)15-29-21-7-5-17(6-8-21)22(27)25-11-9-24(10-12-25)19-3-2-4-20(26)13-19/h2-8,13-14,26H,9-12,15H2,1H3
InChIKeyCFYOPANQYPMNBR-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.41
Rot. Bonds5

About [4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone

[4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone (PubChem CID 112808785) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is [4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
PubChem CID112808785
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC Name[4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
SMILESCc1nc(CSc2ccc(C(=O)N3CCN(c4cccc(O)c4)CC3)cc2)cs1
InChIInChI=1S/C22H23N3O2S2/c1-16-23-18(14-28-16)15-29-21-7-5-17(6-8-21)22(27)25-11-9-24(10-12-25)19-3-2-4-20(26)13-19/h2-8,13-14,26H,9-12,15H2,1H3
InChIKeyCFYOPANQYPMNBR-UHFFFAOYSA-N
XLogP4.41
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone?
The IUPAC name of [4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone (CID 112808785) is [4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone.
What is the SMILES notation for [4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone?
The canonical SMILES for [4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone is Cc1nc(CSc2ccc(C(=O)N3CCN(c4cccc(O)c4)CC3)cc2)cs1.
What is the InChIKey of [4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone?
The InChIKey is CFYOPANQYPMNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-16-23-18(14-28-16)15-29-21-7-5-17(6-8-21)22(27)25-11-9-24(10-12-25)19-3-2-4-20(26)13-19/h2-8,13-14,26H,9-12,15H2,1H3.
What are the key properties of [4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone?
[4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone has a molecular weight of 425.58 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone is sourced from PubChem (CID 112808785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).