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

C23H22ClN3O2S2 — CID 46551500

IUPAC[4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
SMILESCc1nc(CSc2ccc(C(=O)N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cs1
InChIInChI=1S/C23H22ClN3O2S2/c1-16-25-20(14-30-16)15-31-21-8-4-18(5-9-21)23(29)27-12-10-26(11-13-27)22(28)17-2-6-19(24)7-3-17/h2-9,14H,10-13,15H2,1H3
InChIKeyFXZVAQDKNLCGJQ-UHFFFAOYSA-N
MW472.04 g/mol
LogP5.00
Rot. Bonds5

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

[4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone (PubChem CID 46551500) has the molecular formula C23H22ClN3O2S2 and a molecular weight of 472.04 g/mol. Its IUPAC name is [4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
PubChem CID46551500
Molecular FormulaC23H22ClN3O2S2
Molecular Weight472.04 g/mol
Exact Mass471.08
IUPAC Name[4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
SMILESCc1nc(CSc2ccc(C(=O)N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cs1
InChIInChI=1S/C23H22ClN3O2S2/c1-16-25-20(14-30-16)15-31-21-8-4-18(5-9-21)23(29)27-12-10-26(11-13-27)22(28)17-2-6-19(24)7-3-17/h2-9,14H,10-13,15H2,1H3
InChIKeyFXZVAQDKNLCGJQ-UHFFFAOYSA-N
XLogP5.00
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.04
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone with MolForge

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 24624238
N-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxamide
CID 55520181
[4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 112808785
[4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
CID 119645878
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
CID 119636735
N-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxamide
CID 55952538
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 31110939
[3-(methylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 119396467
[2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
CID 119467582
2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid
CID 113371620
[2-(4-methylphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 55552263
N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55512490

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone?
The IUPAC name of [4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone (CID 46551500) is [4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone.
What is the SMILES notation for [4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone?
The canonical SMILES for [4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone is Cc1nc(CSc2ccc(C(=O)N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cs1.
What is the InChIKey of [4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone?
The InChIKey is FXZVAQDKNLCGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S2/c1-16-25-20(14-30-16)15-31-21-8-4-18(5-9-21)23(29)27-12-10-26(11-13-27)22(28)17-2-6-19(24)7-3-17/h2-9,14H,10-13,15H2,1H3.
What are the key properties of [4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone?
[4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone has a molecular weight of 472.04 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone is sourced from PubChem (CID 46551500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).