(3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone

C24H25Cl2N3OS — CID 57014624

IUPAC(3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone
SMILESCSc1cccc(CC2(CC3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)C=CC=N2)n1
InChIInChI=1S/C24H25Cl2N3OS/c1-31-22-5-2-4-19(28-22)16-24(10-3-11-27-24)15-17-8-12-29(13-9-17)23(30)18-6-7-20(25)21(26)14-18/h2-7,10-11,14,17H,8-9,12-13,15-16H2,1H3
InChIKeyFBBLIYZCUCWPFE-UHFFFAOYSA-N
MW474.46 g/mol
LogP5.97
Rot. Bonds6

About (3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone

(3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone (PubChem CID 57014624) has the molecular formula C24H25Cl2N3OS and a molecular weight of 474.46 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone
PubChem CID57014624
Molecular FormulaC24H25Cl2N3OS
Molecular Weight474.46 g/mol
Exact Mass473.11
IUPAC Name(3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone
SMILESCSc1cccc(CC2(CC3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)C=CC=N2)n1
InChIInChI=1S/C24H25Cl2N3OS/c1-31-22-5-2-4-19(28-22)16-24(10-3-11-27-24)15-17-8-12-29(13-9-17)23(30)18-6-7-20(25)21(26)14-18/h2-7,10-11,14,17H,8-9,12-13,15-16H2,1H3
InChIKeyFBBLIYZCUCWPFE-UHFFFAOYSA-N
XLogP5.97
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone
CID 57059389
(3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
CID 10550097
(3,4-dichlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559758
(3,4-dichlorophenyl)-[4-[[[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
CID 19361760
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dichlorophenyl)methanone;hydrochloride
CID 119621638
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]ethanesulfonamide
CID 108563505
[4-[4-(aminomethyl)phenyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 171356356
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 108549642
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 114801684
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone (CID 57014624) is (3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone is CSc1cccc(CC2(CC3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)C=CC=N2)n1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is FBBLIYZCUCWPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3OS/c1-31-22-5-2-4-19(28-22)16-24(10-3-11-27-24)15-17-8-12-29(13-9-17)23(30)18-6-7-20(25)21(26)14-18/h2-7,10-11,14,17H,8-9,12-13,15-16H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 474.46 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 57014624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).