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

C25H29FN4O3S — CID 3916924

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1OC
InChIInChI=1S/C25H29FN4O3S/c1-32-21-8-5-18(15-22(21)33-2)9-12-27-24(31)19-10-13-30(14-11-19)25-28-23(29-34-25)16-17-3-6-20(26)7-4-17/h3-8,15,19H,9-14,16H2,1-2H3,(H,27,31)
InChIKeyRMWQBIGYEQZPDW-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.86
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide (PubChem CID 3916924) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
PubChem CID3916924
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1OC
InChIInChI=1S/C25H29FN4O3S/c1-32-21-8-5-18(15-22(21)33-2)9-12-27-24(31)19-10-13-30(14-11-19)25-28-23(29-34-25)16-17-3-6-20(26)7-4-17/h3-8,15,19H,9-14,16H2,1-2H3,(H,27,31)
InChIKeyRMWQBIGYEQZPDW-UHFFFAOYSA-N
XLogP3.86
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609517
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 5243333
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 3946128
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-methoxyacetamide
CID 3888156
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
N-(3-methylbutyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 3944044
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-methoxybenzamide
CID 3915143
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpiperidine-4-carboxamide
CID 3963425
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 4638004
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide
CID 5131032
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 5155000
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 3281463

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide (CID 3916924) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide?
The InChIKey is RMWQBIGYEQZPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-32-21-8-5-18(15-22(21)33-2)9-12-27-24(31)19-10-13-30(14-11-19)25-28-23(29-34-25)16-17-3-6-20(26)7-4-17/h3-8,15,19H,9-14,16H2,1-2H3,(H,27,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3916924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).