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

C22H21FN4O3S — CID 133466173

IUPACN-(1,3-benzodioxol-5-yl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C22H21FN4O3S/c23-16-3-1-14(2-4-16)11-20-25-26-22(31-20)27-9-7-15(8-10-27)21(28)24-17-5-6-18-19(12-17)30-13-29-18/h1-6,12,15H,7-11,13H2,(H,24,28)
InChIKeyAHERSHLEWIJKKG-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.85
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 133466173) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID133466173
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C22H21FN4O3S/c23-16-3-1-14(2-4-16)11-20-25-26-22(31-20)27-9-7-15(8-10-27)21(28)24-17-5-6-18-19(12-17)30-13-29-18/h1-6,12,15H,7-11,13H2,(H,24,28)
InChIKeyAHERSHLEWIJKKG-UHFFFAOYSA-N
XLogP3.85
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 133466002
N-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-N-methylacetamide
CID 133456861
N-(1,3-benzodioxol-5-yl)-1-[1-(3,5-difluorophenyl)ethyl]piperidine-4-carboxamide
CID 167799507
N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide
CID 16575048
N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 133313483
N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
CID 8995705
N-(1,3-benzodioxol-5-yl)-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 41410894
2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole
CID 133456989
N-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-5-ylmethyl)piperidine-4-carboxamide
CID 122138438
N-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]thiophene-3-carboxamide
CID 133456795
N-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 46331071
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylacetamide
CID 133466082

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 133466173) is N-(1,3-benzodioxol-5-yl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is AHERSHLEWIJKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c23-16-3-1-14(2-4-16)11-20-25-26-22(31-20)27-9-7-15(8-10-27)21(28)24-17-5-6-18-19(12-17)30-13-29-18/h1-6,12,15H,7-11,13H2,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 133466173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).