1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide

C26H33N5O3S — CID 90292101

IUPAC1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide
SMILESCCc1c(C(=O)NCC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nnn1Cc1ccccc1
InChIInChI=1S/C26H33N5O3S/c1-3-24-25(28-29-31(24)19-21-7-5-4-6-8-21)26(32)27-17-20-13-15-30(16-14-20)18-22-9-11-23(12-10-22)35(2,33)34/h4-12,20H,3,13-19H2,1-2H3,(H,27,32)
InChIKeyHQHQSCGQLIPXHO-UHFFFAOYSA-N
MW495.65 g/mol
LogP2.93
Rot. Bonds9

About 1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide

1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide (PubChem CID 90292101) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide
PubChem CID90292101
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide
SMILESCCc1c(C(=O)NCC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nnn1Cc1ccccc1
InChIInChI=1S/C26H33N5O3S/c1-3-24-25(28-29-31(24)19-21-7-5-4-6-8-21)26(32)27-17-20-13-15-30(16-14-20)18-22-9-11-23(12-10-22)35(2,33)34/h4-12,20H,3,13-19H2,1-2H3,(H,27,32)
InChIKeyHQHQSCGQLIPXHO-UHFFFAOYSA-N
XLogP2.93
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide
CID 90292098
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493
N-[(1-benzylpiperidin-4-yl)methyl]-2-methoxypyridine-3-carboxamide
CID 136579147
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-methoxypropyl)urea
CID 47874249
2-(2-amino-2-oxoethoxy)-N-[(1-benzylpiperidin-4-yl)methyl]benzamide
CID 47920766
5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pentanamide
CID 174927371
1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide
CID 166238288
ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate
CID 14553408
N-methyl-1-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62513794
N-[(1-benzylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 16895714
5-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353976

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide (CID 90292101) is 1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide is CCc1c(C(=O)NCC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide?
The InChIKey is HQHQSCGQLIPXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-3-24-25(28-29-31(24)19-21-7-5-4-6-8-21)26(32)27-17-20-13-15-30(16-14-20)18-22-9-11-23(12-10-22)35(2,33)34/h4-12,20H,3,13-19H2,1-2H3,(H,27,32).
What are the key properties of 1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide?
1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 90292101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).