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

C19H19FN4O3S4 — CID 55414484

IUPAC1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2cccs2)s1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H19FN4O3S4/c20-14-5-7-16(8-6-14)31(26,27)24-9-1-3-13(11-24)17(25)21-18-22-23-19(30-18)29-12-15-4-2-10-28-15/h2,4-8,10,13H,1,3,9,11-12H2,(H,21,22,25)
InChIKeyBLJZGNHEKHXRRZ-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.07
Rot. Bonds7

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

1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 55414484) has the molecular formula C19H19FN4O3S4 and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
PubChem CID55414484
Molecular FormulaC19H19FN4O3S4
Molecular Weight498.65 g/mol
Exact Mass498.03
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2cccs2)s1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H19FN4O3S4/c20-14-5-7-16(8-6-14)31(26,27)24-9-1-3-13(11-24)17(25)21-18-22-23-19(30-18)29-12-15-4-2-10-28-15/h2,4-8,10,13H,1,3,9,11-12H2,(H,21,22,25)
InChIKeyBLJZGNHEKHXRRZ-UHFFFAOYSA-N
XLogP4.07
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(3S)-1-(4-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 1456645
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 133231097
(3S)-1-(4-chlorophenyl)sulfonyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 100677788
1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133189618
methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133185138
1-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 2541605
1-(4-chlorobenzoyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 55382449
1-(4-fluorophenyl)sulfonyl-N,N-bis(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 46401961
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
CID 75413098
(3S)-1-(4-chlorophenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 100677845
1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100654438
1-(4-fluorophenyl)sulfonyl-N-methyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 18114209

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 55414484) is 1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is O=C(Nc1nnc(SCc2cccs2)s1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The InChIKey is BLJZGNHEKHXRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S4/c20-14-5-7-16(8-6-14)31(26,27)24-9-1-3-13(11-24)17(25)21-18-22-23-19(30-18)29-12-15-4-2-10-28-15/h2,4-8,10,13H,1,3,9,11-12H2,(H,21,22,25).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 498.65 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 55414484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).