ethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate

C17H22N4O2S2 — CID 155421110

IUPACethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C=S)CC2)NC(c2nccs2)=CC1
InChIInChI=1S/C17H22N4O2S2/c1-2-23-17(22)13-3-4-14(16-18-5-10-25-16)19-15(13)11-20-6-8-21(12-24)9-7-20/h4-5,10,12,19H,2-3,6-9,11H2,1H3
InChIKeyMZLNIVBVJIRGEU-UHFFFAOYSA-N
MW378.52 g/mol
LogP1.87
Rot. Bonds6

About ethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate

ethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 155421110) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is ethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID155421110
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Nameethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C=S)CC2)NC(c2nccs2)=CC1
InChIInChI=1S/C17H22N4O2S2/c1-2-23-17(22)13-3-4-14(16-18-5-10-25-16)19-15(13)11-20-6-8-21(12-24)9-7-20/h4-5,10,12,19H,2-3,6-9,11H2,1H3
InChIKeyMZLNIVBVJIRGEU-UHFFFAOYSA-N
XLogP1.87
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (CID 155421110) is ethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CN2CCN(C=S)CC2)NC(c2nccs2)=CC1.
What is the InChIKey of ethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is MZLNIVBVJIRGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-2-23-17(22)13-3-4-14(16-18-5-10-25-16)19-15(13)11-20-6-8-21(12-24)9-7-20/h4-5,10,12,19H,2-3,6-9,11H2,1H3.
What are the key properties of ethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
ethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 155421110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).