1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H32ClN5OS — CID 40935707

IUPAC1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@H](c1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C26H32ClN5OS/c1-19(30(2)3)25-28-29-26(32(25)23-11-9-22(27)10-12-23)34-18-24(33)31-15-13-21(14-16-31)17-20-7-5-4-6-8-20/h4-12,19,21H,13-18H2,1-3H3/t19-/m1/s1
InChIKeyKSGGSWKLKIXWAM-LJQANCHMSA-N
MW498.10 g/mol
LogP5.12
Rot. Bonds8

About 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 40935707) has the molecular formula C26H32ClN5OS and a molecular weight of 498.10 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID40935707
Molecular FormulaC26H32ClN5OS
Molecular Weight498.10 g/mol
Exact Mass497.20
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@H](c1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C26H32ClN5OS/c1-19(30(2)3)25-28-29-26(32(25)23-11-9-22(27)10-12-23)34-18-24(33)31-15-13-21(14-16-31)17-20-7-5-4-6-8-20/h4-12,19,21H,13-18H2,1-3H3/t19-/m1/s1
InChIKeyKSGGSWKLKIXWAM-LJQANCHMSA-N
XLogP5.12
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.10
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 42978828
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 51637974
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 30471534
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40521037
1-(4-benzylpiperidin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742469
1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42741766
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2494503
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17431303
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 55400452
1-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 55308953
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 41029847
(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 2494053

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 40935707) is 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is C[C@H](c1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1-c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is KSGGSWKLKIXWAM-LJQANCHMSA-N. The full InChI is InChI=1S/C26H32ClN5OS/c1-19(30(2)3)25-28-29-26(32(25)23-11-9-22(27)10-12-23)34-18-24(33)31-15-13-21(14-16-31)17-20-7-5-4-6-8-20/h4-12,19,21H,13-18H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 498.10 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 40935707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).