N-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C21H23F3N6O2S — CID 123496154

IUPACN-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESNc1nnc(C2CCCN(C3C=CC(NC(=O)Cc4cccc(OC(F)(F)F)c4)N=C3)C2)s1
InChIInChI=1S/C21H23F3N6O2S/c22-21(23,24)32-16-5-1-3-13(9-16)10-18(31)27-17-7-6-15(11-26-17)30-8-2-4-14(12-30)19-28-29-20(25)33-19/h1,3,5-7,9,11,14-15,17H,2,4,8,10,12H2,(H2,25,29)(H,27,31)
InChIKeyJAMSGZGZRGMQBJ-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.89
Rot. Bonds6

About N-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 123496154) has the molecular formula C21H23F3N6O2S and a molecular weight of 480.52 g/mol. Its IUPAC name is N-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID123496154
Molecular FormulaC21H23F3N6O2S
Molecular Weight480.52 g/mol
Exact Mass480.16
IUPAC NameN-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESNc1nnc(C2CCCN(C3C=CC(NC(=O)Cc4cccc(OC(F)(F)F)c4)N=C3)C2)s1
InChIInChI=1S/C21H23F3N6O2S/c22-21(23,24)32-16-5-1-3-13(9-16)10-18(31)27-17-7-6-15(11-26-17)30-8-2-4-14(12-30)19-28-29-20(25)33-19/h1,3,5-7,9,11,14-15,17H,2,4,8,10,12H2,(H2,25,29)(H,27,31)
InChIKeyJAMSGZGZRGMQBJ-UHFFFAOYSA-N
XLogP2.89
TPSA105.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 158773353
2-phenyl-N-[5-[(3S)-3-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 162572561
N-[5-[(3R)-3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118212061
N-[6-[3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 175828441
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
2-[3-(trifluoromethoxy)phenyl]-N-[6-[3-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
CID 123193328
N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 123526969
2-hydroxy-2-phenyl-N-[5-[(1S,3S)-3-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118435976
N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 86719123
N-[6-[3-[5-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 137441130
N-[6-[1-[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 154506459
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 123496154) is N-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is Nc1nnc(C2CCCN(C3C=CC(NC(=O)Cc4cccc(OC(F)(F)F)c4)N=C3)C2)s1.
What is the InChIKey of N-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is JAMSGZGZRGMQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2S/c22-21(23,24)32-16-5-1-3-13(9-16)10-18(31)27-17-7-6-15(11-26-17)30-8-2-4-14(12-30)19-28-29-20(25)33-19/h1,3,5-7,9,11,14-15,17H,2,4,8,10,12H2,(H2,25,29)(H,27,31).
What are the key properties of N-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 480.52 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2,5-dihydropyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 123496154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).