2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole

C18H17Cl2N3OS — CID 121116714

IUPAC2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
SMILESClc1ccc(CN2CCC(c3nnc(-c4ccsc4)o3)CC2)cc1Cl
InChIInChI=1S/C18H17Cl2N3OS/c19-15-2-1-12(9-16(15)20)10-23-6-3-13(4-7-23)17-21-22-18(24-17)14-5-8-25-11-14/h1-2,5,8-9,11,13H,3-4,6-7,10H2
InChIKeyAMECVKIOZDGHET-UHFFFAOYSA-N
MW394.33 g/mol
LogP5.48
Rot. Bonds4

About 2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole

2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole (PubChem CID 121116714) has the molecular formula C18H17Cl2N3OS and a molecular weight of 394.33 g/mol. Its IUPAC name is 2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
PubChem CID121116714
Molecular FormulaC18H17Cl2N3OS
Molecular Weight394.33 g/mol
Exact Mass393.05
IUPAC Name2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
SMILESClc1ccc(CN2CCC(c3nnc(-c4ccsc4)o3)CC2)cc1Cl
InChIInChI=1S/C18H17Cl2N3OS/c19-15-2-1-12(9-16(15)20)10-23-6-3-13(4-7-23)17-21-22-18(24-17)14-5-8-25-11-14/h1-2,5,8-9,11,13H,3-4,6-7,10H2
InChIKeyAMECVKIOZDGHET-UHFFFAOYSA-N
XLogP5.48
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.33
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
CID 121116702
2-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
CID 121116704
ethyl 2-[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetate
CID 121116782
2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 75615410
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 92568358
N,N-dimethyl-4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-sulfonamide
CID 121117215
2-[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 121116733
N-(4-chlorophenyl)-4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
CID 121114489
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
CID 121116730
2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
CID 121117253
2-thiophen-2-yl-1-[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
CID 71793008
N-[(4-methoxyphenyl)methyl]-4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
CID 71793024

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole (CID 121116714) is 2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole is Clc1ccc(CN2CCC(c3nnc(-c4ccsc4)o3)CC2)cc1Cl.
What is the InChIKey of 2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole?
The InChIKey is AMECVKIOZDGHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS/c19-15-2-1-12(9-16(15)20)10-23-6-3-13(4-7-23)17-21-22-18(24-17)14-5-8-25-11-14/h1-2,5,8-9,11,13H,3-4,6-7,10H2.
What are the key properties of 2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole?
2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole has a molecular weight of 394.33 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 121116714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).