[4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone

C21H22ClN3OS2 — CID 112768153

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1CSC1=NCCS1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H22ClN3OS2/c22-17-5-3-6-18(14-17)24-9-11-25(12-10-24)20(26)19-7-2-1-4-16(19)15-28-21-23-8-13-27-21/h1-7,14H,8-13,15H2
InChIKeyXPLDMHINERFEAT-UHFFFAOYSA-N
MW432.01 g/mol
LogP4.64
Rot. Bonds4

About [4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone (PubChem CID 112768153) has the molecular formula C21H22ClN3OS2 and a molecular weight of 432.01 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone
PubChem CID112768153
Molecular FormulaC21H22ClN3OS2
Molecular Weight432.01 g/mol
Exact Mass431.09
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1CSC1=NCCS1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H22ClN3OS2/c22-17-5-3-6-18(14-17)24-9-11-25(12-10-24)20(26)19-7-2-1-4-16(19)15-28-21-23-8-13-27-21/h1-7,14H,8-13,15H2
InChIKeyXPLDMHINERFEAT-UHFFFAOYSA-N
XLogP4.64
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.01
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone with MolForge

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Related Compounds

[2-(aminomethyl)phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 110452050
N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 3647952
(2-chlorofuran-3-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 106685249
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
(4-chloro-2-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 8967500
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 96588883
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
[1-(2-chlorobenzoyl)piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 17223304
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
N-(3-bromophenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 8713840
[4-(3-chlorophenyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 9146285
(2-chloro-5-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 71822560

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone (CID 112768153) is [4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone is O=C(c1ccccc1CSC1=NCCS1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone?
The InChIKey is XPLDMHINERFEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS2/c22-17-5-3-6-18(14-17)24-9-11-25(12-10-24)20(26)19-7-2-1-4-16(19)15-28-21-23-8-13-27-21/h1-7,14H,8-13,15H2.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone has a molecular weight of 432.01 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 112768153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).