1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C18H21FN4O3S2 — CID 17019090

IUPAC1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCOCCSc1nnc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)s1
InChIInChI=1S/C18H21FN4O3S2/c1-26-10-11-27-18-22-21-17(28-18)20-15(24)12-6-8-23(9-7-12)16(25)13-4-2-3-5-14(13)19/h2-5,12H,6-11H2,1H3,(H,20,21,24)
InChIKeyGHFFVMRMTYGAKX-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.91
Rot. Bonds7

About 1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 17019090) has the molecular formula C18H21FN4O3S2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID17019090
Molecular FormulaC18H21FN4O3S2
Molecular Weight424.52 g/mol
Exact Mass424.10
IUPAC Name1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCOCCSc1nnc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)s1
InChIInChI=1S/C18H21FN4O3S2/c1-26-10-11-27-18-22-21-17(28-18)20-15(24)12-6-8-23(9-7-12)16(25)13-4-2-3-5-14(13)19/h2-5,12H,6-11H2,1H3,(H,20,21,24)
InChIKeyGHFFVMRMTYGAKX-UHFFFAOYSA-N
XLogP2.91
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorobenzoyl)-N-[5-[(2R)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 41025280
ethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 43008061
1-(2-fluorobenzoyl)-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 17019008
1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17018993
1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100586770
N-(2,6-dimethylphenyl)-1-(2-fluorobenzoyl)piperidine-4-carboxamide
CID 17019038
1-(2-fluorobenzoyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 17019052
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2-fluorophenyl)piperidine-4-carboxamide
CID 17152848
N-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 7410008
1-(2-fluorobenzoyl)-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 17019069
1-(2-fluorobenzoyl)-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 17019017
(2-fluorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977657

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 17019090) is 1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is COCCSc1nnc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)s1.
What is the InChIKey of 1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is GHFFVMRMTYGAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3S2/c1-26-10-11-27-18-22-21-17(28-18)20-15(24)12-6-8-23(9-7-12)16(25)13-4-2-3-5-14(13)19/h2-5,12H,6-11H2,1H3,(H,20,21,24).
What are the key properties of 1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 17019090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).