1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C18H23FN4O3S3 — CID 100654438

IUPAC1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCC(C)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C18H23FN4O3S3/c1-12(2)11-27-18-22-21-17(28-18)20-16(24)13-7-9-23(10-8-13)29(25,26)15-5-3-14(19)4-6-15/h3-6,12-13H,7-11H2,1-2H3,(H,20,21,24)
InChIKeyFTQBEZVSMZGRMS-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.46
Rot. Bonds7

About 1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 100654438) has the molecular formula C18H23FN4O3S3 and a molecular weight of 458.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID100654438
Molecular FormulaC18H23FN4O3S3
Molecular Weight458.61 g/mol
Exact Mass458.09
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCC(C)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C18H23FN4O3S3/c1-12(2)11-27-18-22-21-17(28-18)20-16(24)13-7-9-23(10-8-13)29(25,26)15-5-3-14(19)4-6-15/h3-6,12-13H,7-11H2,1-2H3,(H,20,21,24)
InChIKeyFTQBEZVSMZGRMS-UHFFFAOYSA-N
XLogP3.46
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 2541605
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 7718644
1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100678936
1-(4-fluorophenyl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 110246578
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100690342
1-(4-methylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 26068233
1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100586770
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 27297656
1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 3718398
(2S)-1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 100505999
1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 133187684
3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100725108

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 100654438) is 1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CC(C)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is FTQBEZVSMZGRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3S3/c1-12(2)11-27-18-22-21-17(28-18)20-16(24)13-7-9-23(10-8-13)29(25,26)15-5-3-14(19)4-6-15/h3-6,12-13H,7-11H2,1-2H3,(H,20,21,24).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 100654438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).