1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide

C26H32N6O2S — CID 55859803

IUPAC1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
SMILESCCn1c(SCC(=O)Nc2cccc(CN3CCC(C(N)=O)CC3)c2)nnc1-c1cccc(C)c1
InChIInChI=1S/C26H32N6O2S/c1-3-32-25(21-8-4-6-18(2)14-21)29-30-26(32)35-17-23(33)28-22-9-5-7-19(15-22)16-31-12-10-20(11-13-31)24(27)34/h4-9,14-15,20H,3,10-13,16-17H2,1-2H3,(H2,27,34)(H,28,33)
InChIKeyLMODLJMVOUSAJX-UHFFFAOYSA-N
MW492.65 g/mol
LogP3.70
Rot. Bonds9

About 1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide

1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 55859803) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is 1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
PubChem CID55859803
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC Name1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
SMILESCCn1c(SCC(=O)Nc2cccc(CN3CCC(C(N)=O)CC3)c2)nnc1-c1cccc(C)c1
InChIInChI=1S/C26H32N6O2S/c1-3-32-25(21-8-4-6-18(2)14-21)29-30-26(32)35-17-23(33)28-22-9-5-7-19(15-22)16-31-12-10-20(11-13-31)24(27)34/h4-9,14-15,20H,3,10-13,16-17H2,1-2H3,(H2,27,34)(H,28,33)
InChIKeyLMODLJMVOUSAJX-UHFFFAOYSA-N
XLogP3.70
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 55858387
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27444425
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4023841
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040423
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 2044735
methyl N-[4-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]carbamate
CID 55804829
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
N-[4-[2-(dimethylamino)ethyl]phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56500176
2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371162
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1079521
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21371340

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide (CID 55859803) is 1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide is CCn1c(SCC(=O)Nc2cccc(CN3CCC(C(N)=O)CC3)c2)nnc1-c1cccc(C)c1.
What is the InChIKey of 1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is LMODLJMVOUSAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-3-32-25(21-8-4-6-18(2)14-21)29-30-26(32)35-17-23(33)28-22-9-5-7-19(15-22)16-31-12-10-20(11-13-31)24(27)34/h4-9,14-15,20H,3,10-13,16-17H2,1-2H3,(H2,27,34)(H,28,33).
What are the key properties of 1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55859803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).