1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C27H33N5O2S — CID 17431303

IUPAC1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nnc2N2CCOCC2)cc1
InChIInChI=1S/C27H33N5O2S/c1-21-7-9-24(10-8-21)32-26(31-15-17-34-18-16-31)28-29-27(32)35-20-25(33)30-13-11-23(12-14-30)19-22-5-3-2-4-6-22/h2-10,23H,11-20H2,1H3
InChIKeyVXIUJCMOONJYHF-UHFFFAOYSA-N
MW491.66 g/mol
LogP3.99
Rot. Bonds7

About 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 17431303) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID17431303
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nnc2N2CCOCC2)cc1
InChIInChI=1S/C27H33N5O2S/c1-21-7-9-24(10-8-21)32-26(31-15-17-34-18-16-31)28-29-27(32)35-20-25(33)30-13-11-23(12-14-30)19-22-5-3-2-4-6-22/h2-10,23H,11-20H2,1H3
InChIKeyVXIUJCMOONJYHF-UHFFFAOYSA-N
XLogP3.99
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42741766
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-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2616037
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239265
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 55423230
N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55459813
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1080941
N,N-diethyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18202769
4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 60561451
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40935707
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 35279392
1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27627923

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 17431303) is 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(-n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nnc2N2CCOCC2)cc1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VXIUJCMOONJYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-21-7-9-24(10-8-21)32-26(31-15-17-34-18-16-31)28-29-27(32)35-20-25(33)30-13-11-23(12-14-30)19-22-5-3-2-4-6-22/h2-10,23H,11-20H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 491.66 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 17431303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).