N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C22H23FN4O4S2 — CID 3192928

IUPACN-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(COc4ccc(F)cc4)s3)CC2)cc1
InChIInChI=1S/C22H23FN4O4S2/c1-15-2-8-19(9-3-15)33(29,30)27-12-10-16(11-13-27)21(28)24-22-26-25-20(32-22)14-31-18-6-4-17(23)5-7-18/h2-9,16H,10-14H2,1H3,(H,24,26,28)
InChIKeyGDSVGPXMDFQVMQ-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.60
Rot. Bonds7

About N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 3192928) has the molecular formula C22H23FN4O4S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID3192928
Molecular FormulaC22H23FN4O4S2
Molecular Weight490.58 g/mol
Exact Mass490.11
IUPAC NameN-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(COc4ccc(F)cc4)s3)CC2)cc1
InChIInChI=1S/C22H23FN4O4S2/c1-15-2-8-19(9-3-15)33(29,30)27-12-10-16(11-13-27)21(28)24-22-26-25-20(32-22)14-31-18-6-4-17(23)5-7-18/h2-9,16H,10-14H2,1H3,(H,24,26,28)
InChIKeyGDSVGPXMDFQVMQ-UHFFFAOYSA-N
XLogP3.60
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 3192928) is N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(COc4ccc(F)cc4)s3)CC2)cc1.
What is the InChIKey of N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is GDSVGPXMDFQVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S2/c1-15-2-8-19(9-3-15)33(29,30)27-12-10-16(11-13-27)21(28)24-22-26-25-20(32-22)14-31-18-6-4-17(23)5-7-18/h2-9,16H,10-14H2,1H3,(H,24,26,28).
What are the key properties of N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3192928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).