1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone

C24H25ClN2OS2 — CID 4849833

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone
SMILESO=C(CSCc1ccc(Cl)s1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H25ClN2OS2/c25-22-12-11-21(30-22)17-29-18-23(28)26-13-15-27(16-14-26)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,24H,13-18H2
InChIKeyJTEFPEGQSJIVSM-UHFFFAOYSA-N
MW457.06 g/mol
LogP5.57
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone

1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone (PubChem CID 4849833) has the molecular formula C24H25ClN2OS2 and a molecular weight of 457.06 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone
PubChem CID4849833
Molecular FormulaC24H25ClN2OS2
Molecular Weight457.06 g/mol
Exact Mass456.11
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone
SMILESO=C(CSCc1ccc(Cl)s1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H25ClN2OS2/c25-22-12-11-21(30-22)17-29-18-23(28)26-13-15-27(16-14-26)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,24H,13-18H2
InChIKeyJTEFPEGQSJIVSM-UHFFFAOYSA-N
XLogP5.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.06
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone with MolForge

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103944560
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733684
1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
CID 43171079

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone (CID 4849833) is 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone is O=C(CSCc1ccc(Cl)s1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone?
The InChIKey is JTEFPEGQSJIVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2OS2/c25-22-12-11-21(30-22)17-29-18-23(28)26-13-15-27(16-14-26)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,24H,13-18H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone has a molecular weight of 457.06 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone is sourced from PubChem (CID 4849833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).