3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one

C21H21Cl2N3O2S — CID 60575467

IUPAC3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(CSCc1ccc(Cl)cc1Cl)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H21Cl2N3O2S/c22-15-6-5-14(17(23)11-15)12-29-13-20(27)25-9-7-16(8-10-25)26-19-4-2-1-3-18(19)24-21(26)28/h1-6,11,16H,7-10,12-13H2,(H,24,28)
InChIKeyGNDYYLJIOQAGMU-UHFFFAOYSA-N
MW450.39 g/mol
LogP4.73
Rot. Bonds5

About 3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 60575467) has the molecular formula C21H21Cl2N3O2S and a molecular weight of 450.39 g/mol. Its IUPAC name is 3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID60575467
Molecular FormulaC21H21Cl2N3O2S
Molecular Weight450.39 g/mol
Exact Mass449.07
IUPAC Name3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(CSCc1ccc(Cl)cc1Cl)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H21Cl2N3O2S/c22-15-6-5-14(17(23)11-15)12-29-13-20(27)25-9-7-16(8-10-25)26-19-4-2-1-3-18(19)24-21(26)28/h1-6,11,16H,7-10,12-13H2,(H,24,28)
InChIKeyGNDYYLJIOQAGMU-UHFFFAOYSA-N
XLogP4.73
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
3-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 27184460
3-[1-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46482052
4-chloro-N-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 17436936
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561173
3-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51246913
3-[1-(6-phenylhexanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 57456411
3-[1-[1-(4-chlorobenzoyl)piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 142654855
3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
CID 172968233
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354855
2,5-dichloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 21428849

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 60575467) is 3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(CSCc1ccc(Cl)cc1Cl)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is GNDYYLJIOQAGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2S/c22-15-6-5-14(17(23)11-15)12-29-13-20(27)25-9-7-16(8-10-25)26-19-4-2-1-3-18(19)24-21(26)28/h1-6,11,16H,7-10,12-13H2,(H,24,28).
What are the key properties of 3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 450.39 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 60575467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).