ethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate

C23H33N5O3S2 — CID 154953737

IUPACethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=S)N(C)CC(C)(C)C=O)CC2)NC(c2nccs2)=CC1
InChIInChI=1S/C23H33N5O3S2/c1-5-31-21(30)17-6-7-18(20-24-8-13-33-20)25-19(17)14-27-9-11-28(12-10-27)22(32)26(4)15-23(2,3)16-29/h7-8,13,16,25H,5-6,9-12,14-15H2,1-4H3
InChIKeyUPDHIGKAISJTKS-UHFFFAOYSA-N
MW491.68 g/mol
LogP2.35
Rot. Bonds8

About ethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate

ethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 154953737) has the molecular formula C23H33N5O3S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is ethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID154953737
Molecular FormulaC23H33N5O3S2
Molecular Weight491.68 g/mol
Exact Mass491.20
IUPAC Nameethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=S)N(C)CC(C)(C)C=O)CC2)NC(c2nccs2)=CC1
InChIInChI=1S/C23H33N5O3S2/c1-5-31-21(30)17-6-7-18(20-24-8-13-33-20)25-19(17)14-27-9-11-28(12-10-27)22(32)26(4)15-23(2,3)16-29/h7-8,13,16,25H,5-6,9-12,14-15H2,1-4H3
InChIKeyUPDHIGKAISJTKS-UHFFFAOYSA-N
XLogP2.35
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 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) is ethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=S)N(C)CC(C)(C)C=O)CC2)NC(c2nccs2)=CC1.
What is the InChIKey of ethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is UPDHIGKAISJTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S2/c1-5-31-21(30)17-6-7-18(20-24-8-13-33-20)25-19(17)14-27-9-11-28(12-10-27)22(32)26(4)15-23(2,3)16-29/h7-8,13,16,25H,5-6,9-12,14-15H2,1-4H3.
What are the key properties of ethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
ethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-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 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 154953737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).