1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone

C21H18Cl2N2O2S2 — CID 55956895

IUPAC1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)Cc2csc(-c3cccs3)n2)CC1
InChIInChI=1S/C21H18Cl2N2O2S2/c22-16-4-3-14(10-17(16)23)20(27)13-5-7-25(8-6-13)19(26)11-15-12-29-21(24-15)18-2-1-9-28-18/h1-4,9-10,12-13H,5-8,11H2
InChIKeyWCDOCOCPKBXGHI-UHFFFAOYSA-N
MW465.43 g/mol
LogP5.84
Rot. Bonds5

About 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone

1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 55956895) has the molecular formula C21H18Cl2N2O2S2 and a molecular weight of 465.43 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
PubChem CID55956895
Molecular FormulaC21H18Cl2N2O2S2
Molecular Weight465.43 g/mol
Exact Mass464.02
IUPAC Name1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)Cc2csc(-c3cccs3)n2)CC1
InChIInChI=1S/C21H18Cl2N2O2S2/c22-16-4-3-14(10-17(16)23)20(27)13-5-7-25(8-6-13)19(26)11-15-12-29-21(24-15)18-2-1-9-28-18/h1-4,9-10,12-13H,5-8,11H2
InChIKeyWCDOCOCPKBXGHI-UHFFFAOYSA-N
XLogP5.84
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethanone
CID 55955491
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119412834
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 62372363
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 106672042
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 39348799
1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119417999
1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119580121
1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119580120
2-[1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]acetic acid
CID 64603163
1-[2-(4-fluorophenyl)acetyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 20973346
1-[2-(3-fluorophenyl)acetyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 20973356
7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55955626

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone (CID 55956895) is 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone is O=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)Cc2csc(-c3cccs3)n2)CC1.
What is the InChIKey of 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is WCDOCOCPKBXGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2S2/c22-16-4-3-14(10-17(16)23)20(27)13-5-7-25(8-6-13)19(26)11-15-12-29-21(24-15)18-2-1-9-28-18/h1-4,9-10,12-13H,5-8,11H2.
What are the key properties of 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 465.43 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 55956895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).