N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C22H24FN5OS — CID 86966207

IUPACN-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1ccc(F)c(N2CCCC(NC(=O)c3ccc(CSc4ncn[nH]4)cc3)C2)c1
InChIInChI=1S/C22H24FN5OS/c1-15-4-9-19(23)20(11-15)28-10-2-3-18(12-28)26-21(29)17-7-5-16(6-8-17)13-30-22-24-14-25-27-22/h4-9,11,14,18H,2-3,10,12-13H2,1H3,(H,26,29)(H,24,25,27)
InChIKeyRGKSAPYUNNOYKY-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.94
Rot. Bonds6

About N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 86966207) has the molecular formula C22H24FN5OS and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID86966207
Molecular FormulaC22H24FN5OS
Molecular Weight425.53 g/mol
Exact Mass425.17
IUPAC NameN-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1ccc(F)c(N2CCCC(NC(=O)c3ccc(CSc4ncn[nH]4)cc3)C2)c1
InChIInChI=1S/C22H24FN5OS/c1-15-4-9-19(23)20(11-15)28-10-2-3-18(12-28)26-21(29)17-7-5-16(6-8-17)13-30-22-24-14-25-27-22/h4-9,11,14,18H,2-3,10,12-13H2,1H3,(H,26,29)(H,24,25,27)
InChIKeyRGKSAPYUNNOYKY-UHFFFAOYSA-N
XLogP3.94
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 86966207) is N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is Cc1ccc(F)c(N2CCCC(NC(=O)c3ccc(CSc4ncn[nH]4)cc3)C2)c1.
What is the InChIKey of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is RGKSAPYUNNOYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5OS/c1-15-4-9-19(23)20(11-15)28-10-2-3-18(12-28)26-21(29)17-7-5-16(6-8-17)13-30-22-24-14-25-27-22/h4-9,11,14,18H,2-3,10,12-13H2,1H3,(H,26,29)(H,24,25,27).
What are the key properties of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 425.53 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 86966207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).