methyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate

C23H33N5O3S2 — CID 155421094

IUPACmethyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(C)C(CN(C=S)CC(C)(C)C=O)C2)NC(c2nccs2)=CC1
InChIInChI=1S/C23H33N5O3S2/c1-23(2,15-29)14-28(16-32)12-17-11-27(9-8-26(17)3)13-20-18(22(30)31-4)5-6-19(25-20)21-24-7-10-33-21/h6-7,10,15-17,25H,5,8-9,11-14H2,1-4H3
InChIKeyIVKQEZSGVJAFTQ-UHFFFAOYSA-N
MW491.68 g/mol
LogP2.00
Rot. Bonds10

About methyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate

methyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 155421094) has the molecular formula C23H33N5O3S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is methyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID155421094
Molecular FormulaC23H33N5O3S2
Molecular Weight491.68 g/mol
Exact Mass491.20
IUPAC Namemethyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(C)C(CN(C=S)CC(C)(C)C=O)C2)NC(c2nccs2)=CC1
InChIInChI=1S/C23H33N5O3S2/c1-23(2,15-29)14-28(16-32)12-17-11-27(9-8-26(17)3)13-20-18(22(30)31-4)5-6-19(25-20)21-24-7-10-33-21/h6-7,10,15-17,25H,5,8-9,11-14H2,1-4H3
InChIKeyIVKQEZSGVJAFTQ-UHFFFAOYSA-N
XLogP2.00
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-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

ethyl (E)-2-ethyl-4-[3-fluoro-2-[(E)-3-oxoprop-1-enyl]azetidin-1-yl]-3-[[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]amino]but-2-enoate
CID 142350484
ethyl 2-[[2-[(1-formylcyclopropyl)methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 154953722
Ethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 154953737
Methyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 154953756
1-[[[4-[[3-Ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 154953761
ethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 154953805
Methyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 154953806
3-[[4-[[3-Methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid
CID 154953808
methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 154953852
Methyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 154953865
Ethyl 6-[[4-methanethioyl-3-[[methyl-(2-methyl-4-oxobutan-2-yl)amino]methyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 154953877
Ethyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 155421090

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (CID 155421094) is methyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(CN2CCN(C)C(CN(C=S)CC(C)(C)C=O)C2)NC(c2nccs2)=CC1.
What is the InChIKey of methyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is IVKQEZSGVJAFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S2/c1-23(2,15-29)14-28(16-32)12-17-11-27(9-8-26(17)3)13-20-18(22(30)31-4)5-6-19(25-20)21-24-7-10-33-21/h6-7,10,15-17,25H,5,8-9,11-14H2,1-4H3.
What are the key properties of methyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
methyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 491.68 g/mol, XLogP of 2.00, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[(2,2-dimethyl-3-oxopropyl)-methanethioylamino]methyl]-4-methylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 155421094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).