1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H23BrN4OS2 — CID 25394067

IUPAC1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@H](c1nnc(SCC(=O)c2ccc(Br)s2)n1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H23BrN4OS2/c1-15(25-12-6-3-7-13-25)20-23-24-21(26(20)16-8-4-2-5-9-16)28-14-17(27)18-10-11-19(22)29-18/h2,4-5,8-11,15H,3,6-7,12-14H2,1H3/t15-/m1/s1
InChIKeyNOGHODMSBVYDQT-OAHLLOKOSA-N
MW491.48 g/mol
LogP5.61
Rot. Bonds7

About 1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 25394067) has the molecular formula C21H23BrN4OS2 and a molecular weight of 491.48 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID25394067
Molecular FormulaC21H23BrN4OS2
Molecular Weight491.48 g/mol
Exact Mass490.05
IUPAC Name1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@H](c1nnc(SCC(=O)c2ccc(Br)s2)n1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H23BrN4OS2/c1-15(25-12-6-3-7-13-25)20-23-24-21(26(20)16-8-4-2-5-9-16)28-14-17(27)18-10-11-19(22)29-18/h2,4-5,8-11,15H,3,6-7,12-14H2,1H3/t15-/m1/s1
InChIKeyNOGHODMSBVYDQT-OAHLLOKOSA-N
XLogP5.61
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
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N-[3-(N-methylanilino)propyl]-2-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42892417
1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 40520965
1-(3,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24593780
1-(2,4-dihydroxyphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47003799
N-(3-bromophenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512009
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41271580
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40891580
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 18195245
3-methyl-5-[[4-phenyl-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 25391976
1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 43024048
N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide
CID 40862877

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 25394067) is 1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is C[C@H](c1nnc(SCC(=O)c2ccc(Br)s2)n1-c1ccccc1)N1CCCCC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is NOGHODMSBVYDQT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23BrN4OS2/c1-15(25-12-6-3-7-13-25)20-23-24-21(26(20)16-8-4-2-5-9-16)28-14-17(27)18-10-11-19(22)29-18/h2,4-5,8-11,15H,3,6-7,12-14H2,1H3/t15-/m1/s1.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 491.48 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 25394067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).