dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate

C21H22N6O4S2 — CID 17322220

IUPACdimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)N2CCC(n3nnc(-c4cccs4)n3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C21H22N6O4S2/c1-30-19(28)13-10-14(20(29)31-2)12-15(11-13)22-21(32)26-7-5-16(6-8-26)27-24-18(23-25-27)17-4-3-9-33-17/h3-4,9-12,16H,5-8H2,1-2H3,(H,22,32)
InChIKeyHQTCMVVZNZUNGW-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.01
Rot. Bonds5

About dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate (PubChem CID 17322220) has the molecular formula C21H22N6O4S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
PubChem CID17322220
Molecular FormulaC21H22N6O4S2
Molecular Weight486.58 g/mol
Exact Mass486.11
IUPAC Namedimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)N2CCC(n3nnc(-c4cccs4)n3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C21H22N6O4S2/c1-30-19(28)13-10-14(20(29)31-2)12-15(11-13)22-21(32)26-7-5-16(6-8-26)27-24-18(23-25-27)17-4-3-9-33-17/h3-4,9-12,16H,5-8H2,1-2H3,(H,22,32)
InChIKeyHQTCMVVZNZUNGW-UHFFFAOYSA-N
XLogP3.01
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate 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-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide
CID 17322208
4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide
CID 17322227
dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
CID 100568977
5-(5-thiophen-2-yltetrazol-2-yl)piperidine-2-carboxylic acid
CID 11437425
methyl 6-oxo-5-(5-thiophen-2-yltetrazol-2-yl)piperidine-2-carboxylate
CID 11324251
dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate
CID 5323903
dimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate
CID 16552895
(3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 92823129
dimethyl 5-[[2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19725882
methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate
CID 3779210
methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
CID 4610946
diethyl 5-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46563548

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate (CID 17322220) is dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=S)N2CCC(n3nnc(-c4cccs4)n3)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is HQTCMVVZNZUNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S2/c1-30-19(28)13-10-14(20(29)31-2)12-15(11-13)22-21(32)26-7-5-16(6-8-26)27-24-18(23-25-27)17-4-3-9-33-17/h3-4,9-12,16H,5-8H2,1-2H3,(H,22,32).
What are the key properties of dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 486.58 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 17322220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).