1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C18H20Cl2N4O3S — CID 55957727

IUPAC1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nncs1)C1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H20Cl2N4O3S/c19-13-3-4-15(14(20)10-13)27-9-1-2-16(25)24-7-5-12(6-8-24)17(26)22-18-23-21-11-28-18/h3-4,10-12H,1-2,5-9H2,(H,22,23,26)
InChIKeyJPTBJJANPHMFQQ-UHFFFAOYSA-N
MW443.36 g/mol
LogP3.88
Rot. Bonds7

About 1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 55957727) has the molecular formula C18H20Cl2N4O3S and a molecular weight of 443.36 g/mol. Its IUPAC name is 1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID55957727
Molecular FormulaC18H20Cl2N4O3S
Molecular Weight443.36 g/mol
Exact Mass442.06
IUPAC Name1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nncs1)C1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H20Cl2N4O3S/c19-13-3-4-15(14(20)10-13)27-9-1-2-16(25)24-7-5-12(6-8-24)17(26)22-18-23-21-11-28-18/h3-4,10-12H,1-2,5-9H2,(H,22,23,26)
InChIKeyJPTBJJANPHMFQQ-UHFFFAOYSA-N
XLogP3.88
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropanecarbonyl)-N'-[4-(2,4-dichlorophenoxy)butanoyl]piperidine-4-carbohydrazide
CID 55343438
1-(4-phenylbutanoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 60523272
4-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119644834
1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one
CID 3428823
1-[5-(dipropylamino)-5-oxopentanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 56552889
4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 55808389
3-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647198
N-(5-chloro-2-methoxyphenyl)-1-pentanoylpiperidine-4-carboxamide
CID 113007400
1-acetyl-N'-[2-(2,4-dichlorophenoxy)acetyl]piperidine-4-carbohydrazide
CID 17479123
N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]cyclopropanecarboxamide
CID 38324971
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one
CID 35348225
4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 17147320

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 55957727) is 1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is O=C(Nc1nncs1)C1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is JPTBJJANPHMFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O3S/c19-13-3-4-15(14(20)10-13)27-9-1-2-16(25)24-7-5-12(6-8-24)17(26)22-18-23-21-11-28-18/h3-4,10-12H,1-2,5-9H2,(H,22,23,26).
What are the key properties of 1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 443.36 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55957727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).