N-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide

C21H27N5O3S3 — CID 51960854

IUPACN-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide
SMILESCOc1ccccc1-n1c(-c2cccs2)nn(CN2CCCC[C@@H]2CNS(C)(=O)=O)c1=S
InChIInChI=1S/C21H27N5O3S3/c1-29-18-10-4-3-9-17(18)26-20(19-11-7-13-31-19)23-25(21(26)30)15-24-12-6-5-8-16(24)14-22-32(2,27)28/h3-4,7,9-11,13,16,22H,5-6,8,12,14-15H2,1-2H3/t16-/m1/s1
InChIKeyCNNHTWGIIOLMRW-MRXNPFEDSA-N
MW493.68 g/mol
LogP3.50
Rot. Bonds8

About N-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide

N-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide (PubChem CID 51960854) has the molecular formula C21H27N5O3S3 and a molecular weight of 493.68 g/mol. Its IUPAC name is N-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide
PubChem CID51960854
Molecular FormulaC21H27N5O3S3
Molecular Weight493.68 g/mol
Exact Mass493.13
IUPAC NameN-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide
SMILESCOc1ccccc1-n1c(-c2cccs2)nn(CN2CCCC[C@@H]2CNS(C)(=O)=O)c1=S
InChIInChI=1S/C21H27N5O3S3/c1-29-18-10-4-3-9-17(18)26-20(19-11-7-13-31-19)23-25(21(26)30)15-24-12-6-5-8-16(24)14-22-32(2,27)28/h3-4,7,9-11,13,16,22H,5-6,8,12,14-15H2,1-2H3/t16-/m1/s1
InChIKeyCNNHTWGIIOLMRW-MRXNPFEDSA-N
XLogP3.50
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide 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

4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7911105
4-(2-methoxyphenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7479894
[4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 47080983
2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2523501
2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 17464346
N-(cyclohexylmethyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536814
4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 18093109
N-(cyclopentylcarbamoyl)-3-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24666013
N-cyclohexyl-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16536845
4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7479799
ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate
CID 3472724
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2108004

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide (CID 51960854) is N-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide is COc1ccccc1-n1c(-c2cccs2)nn(CN2CCCC[C@@H]2CNS(C)(=O)=O)c1=S.
What is the InChIKey of N-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide?
The InChIKey is CNNHTWGIIOLMRW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N5O3S3/c1-29-18-10-4-3-9-17(18)26-20(19-11-7-13-31-19)23-25(21(26)30)15-24-12-6-5-8-16(24)14-22-32(2,27)28/h3-4,7,9-11,13,16,22H,5-6,8,12,14-15H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide?
N-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide has a molecular weight of 493.68 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 51960854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).