N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide

C28H29N5OS — CID 26000617

IUPACN-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
SMILESCc1ccc(-n2c(-c3ccccc3)nn(CN3CCC(NC(=O)c4ccccc4)CC3)c2=S)cc1
InChIInChI=1S/C28H29N5OS/c1-21-12-14-25(15-13-21)33-26(22-8-4-2-5-9-22)30-32(28(33)35)20-31-18-16-24(17-19-31)29-27(34)23-10-6-3-7-11-23/h2-15,24H,16-20H2,1H3,(H,29,34)
InChIKeyBPBHOOQQMIYXAJ-UHFFFAOYSA-N
MW483.64 g/mol
LogP5.23
Rot. Bonds6

About N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide

N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide (PubChem CID 26000617) has the molecular formula C28H29N5OS and a molecular weight of 483.64 g/mol. Its IUPAC name is N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
PubChem CID26000617
Molecular FormulaC28H29N5OS
Molecular Weight483.64 g/mol
Exact Mass483.21
IUPAC NameN-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
SMILESCc1ccc(-n2c(-c3ccccc3)nn(CN3CCC(NC(=O)c4ccccc4)CC3)c2=S)cc1
InChIInChI=1S/C28H29N5OS/c1-21-12-14-25(15-13-21)33-26(22-8-4-2-5-9-22)30-32(28(33)35)20-31-18-16-24(17-19-31)29-27(34)23-10-6-3-7-11-23/h2-15,24H,16-20H2,1H3,(H,29,34)
InChIKeyBPBHOOQQMIYXAJ-UHFFFAOYSA-N
XLogP5.23
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperidin-4-yl]benzamide
CID 17461272
N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide
CID 17479548
N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
CID 17479043
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 2729497
N-[1-[[3-(2,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperidin-4-yl]benzamide
CID 18285209
N-[1-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide
CID 17466400
ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 4118106
N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide
CID 26000781
N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide
CID 26000412
N-[1-(benzimidazol-1-ylmethyl)piperidin-4-yl]benzamide
CID 18142091
N-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]benzamide
CID 33106364
4-methyl-N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]benzamide
CID 134803479

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide (CID 26000617) is N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide is Cc1ccc(-n2c(-c3ccccc3)nn(CN3CCC(NC(=O)c4ccccc4)CC3)c2=S)cc1.
What is the InChIKey of N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide?
The InChIKey is BPBHOOQQMIYXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5OS/c1-21-12-14-25(15-13-21)33-26(22-8-4-2-5-9-22)30-32(28(33)35)20-31-18-16-24(17-19-31)29-27(34)23-10-6-3-7-11-23/h2-15,24H,16-20H2,1H3,(H,29,34).
What are the key properties of N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide?
N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide has a molecular weight of 483.64 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 26000617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).