N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H24FN5OS2 — CID 86965159

IUPACN-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(F)c(N2CCCC(NC(=O)CSc3nnc(-c4cccs4)n3C)C2)c1
InChIInChI=1S/C21H24FN5OS2/c1-14-7-8-16(22)17(11-14)27-9-3-5-15(12-27)23-19(28)13-30-21-25-24-20(26(21)2)18-6-4-10-29-18/h4,6-8,10-11,15H,3,5,9,12-13H2,1-2H3,(H,23,28)
InChIKeyKIBLJPVPBYZJSR-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.87
Rot. Bonds6

About N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 86965159) has the molecular formula C21H24FN5OS2 and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID86965159
Molecular FormulaC21H24FN5OS2
Molecular Weight445.59 g/mol
Exact Mass445.14
IUPAC NameN-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(F)c(N2CCCC(NC(=O)CSc3nnc(-c4cccs4)n3C)C2)c1
InChIInChI=1S/C21H24FN5OS2/c1-14-7-8-16(22)17(11-14)27-9-3-5-15(12-27)23-19(28)13-30-21-25-24-20(26(21)2)18-6-4-10-29-18/h4,6-8,10-11,15H,3,5,9,12-13H2,1-2H3,(H,23,28)
InChIKeyKIBLJPVPBYZJSR-UHFFFAOYSA-N
XLogP3.87
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-pyrazol-1-ylacetamide
CID 95629388
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(thiophen-2-ylsulfonylamino)acetamide
CID 86966202
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 86965219
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-oxo-4-phenylbutanamide
CID 86966256
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2473025
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46527863
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111424850
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methoxythiophene-2-carboxamide
CID 86965351
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide
CID 86965296
1-(3,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17454504
N-cycloheptyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17450345
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111428371

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 86965159) is N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(F)c(N2CCCC(NC(=O)CSc3nnc(-c4cccs4)n3C)C2)c1.
What is the InChIKey of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KIBLJPVPBYZJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5OS2/c1-14-7-8-16(22)17(11-14)27-9-3-5-15(12-27)23-19(28)13-30-21-25-24-20(26(21)2)18-6-4-10-29-18/h4,6-8,10-11,15H,3,5,9,12-13H2,1-2H3,(H,23,28).
What are the key properties of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 445.59 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 86965159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).