methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate

C21H25N3O4S2 — CID 19655368

IUPACmethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C21H25N3O4S2/c1-3-15-11-16(20(25)26-2)19(30-15)22-21(29)24-8-6-23(7-9-24)12-14-4-5-17-18(10-14)28-13-27-17/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,22,29)
InChIKeyCEIBAWKOVMGSDD-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.34
Rot. Bonds5

About methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate

methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 19655368) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID19655368
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Namemethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C21H25N3O4S2/c1-3-15-11-16(20(25)26-2)19(30-15)22-21(29)24-8-6-23(7-9-24)12-14-4-5-17-18(10-14)28-13-27-17/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,22,29)
InChIKeyCEIBAWKOVMGSDD-UHFFFAOYSA-N
XLogP3.34
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate 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

methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 1298031
methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654364
methyl 2-[1-(1,3-benzodioxol-5-yl)ethylcarbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17268138
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3192010
4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
CID 3192015
methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22195701
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 2957736
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 108866282
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone
CID 25236896
N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
CID 1295709

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate (CID 19655368) is methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)s1.
What is the InChIKey of methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is CEIBAWKOVMGSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-3-15-11-16(20(25)26-2)19(30-15)22-21(29)24-8-6-23(7-9-24)12-14-4-5-17-18(10-14)28-13-27-17/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,22,29).
What are the key properties of methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate?
methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 19655368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).