2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone

C23H31N5O2S — CID 112759330

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCc1nnc(SCC(=O)N2CCC(C(=O)N3CCCCC3)CC2)n1Cc1ccccc1
InChIInChI=1S/C23H31N5O2S/c1-18-24-25-23(28(18)16-19-8-4-2-5-9-19)31-17-21(29)26-14-10-20(11-15-26)22(30)27-12-6-3-7-13-27/h2,4-5,8-9,20H,3,6-7,10-17H2,1H3
InChIKeyNVGZEIKFCJEIIK-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.98
Rot. Bonds6

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 112759330) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID112759330
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCc1nnc(SCC(=O)N2CCC(C(=O)N3CCCCC3)CC2)n1Cc1ccccc1
InChIInChI=1S/C23H31N5O2S/c1-18-24-25-23(28(18)16-19-8-4-2-5-9-19)31-17-21(29)26-14-10-20(11-15-26)22(30)27-12-6-3-7-13-27/h2,4-5,8-9,20H,3,6-7,10-17H2,1H3
InChIKeyNVGZEIKFCJEIIK-UHFFFAOYSA-N
XLogP2.98
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone 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

1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55338446
N-[1-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]benzamide
CID 33309093
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]ethanone
CID 55859452
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55408182
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone
CID 55754097
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
CID 112800573
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78785588
ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
CID 42730612
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764212

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone (CID 112759330) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone is Cc1nnc(SCC(=O)N2CCC(C(=O)N3CCCCC3)CC2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is NVGZEIKFCJEIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-18-24-25-23(28(18)16-19-8-4-2-5-9-19)31-17-21(29)26-14-10-20(11-15-26)22(30)27-12-6-3-7-13-27/h2,4-5,8-9,20H,3,6-7,10-17H2,1H3.
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 441.60 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 112759330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).