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

C17H24N4O2S2 — CID 154953806

IUPACmethyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(C(C)S)CC2)NC(c2nccs2)=CC1
InChIInChI=1S/C17H24N4O2S2/c1-12(24)21-8-6-20(7-9-21)11-15-13(17(22)23-2)3-4-14(19-15)16-18-5-10-25-16/h4-5,10,12,19,24H,3,6-9,11H2,1-2H3
InChIKeyJJUDASQRJHCEFV-UHFFFAOYSA-N
MW380.54 g/mol
LogP1.80
Rot. Bonds5

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

methyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 154953806) has the molecular formula C17H24N4O2S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is methyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID154953806
Molecular FormulaC17H24N4O2S2
Molecular Weight380.54 g/mol
Exact Mass380.13
IUPAC Namemethyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(C(C)S)CC2)NC(c2nccs2)=CC1
InChIInChI=1S/C17H24N4O2S2/c1-12(24)21-8-6-20(7-9-21)11-15-13(17(22)23-2)3-4-14(19-15)16-18-5-10-25-16/h4-5,10,12,19,24H,3,6-9,11H2,1-2H3
InChIKeyJJUDASQRJHCEFV-UHFFFAOYSA-N
XLogP1.80
TPSA57.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (CID 154953806) is methyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(CN2CCN(C(C)S)CC2)NC(c2nccs2)=CC1.
What is the InChIKey of methyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is JJUDASQRJHCEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S2/c1-12(24)21-8-6-20(7-9-21)11-15-13(17(22)23-2)3-4-14(19-15)16-18-5-10-25-16/h4-5,10,12,19,24H,3,6-9,11H2,1-2H3.
What are the key properties of methyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
methyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 380.54 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1-sulfanylethyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 154953806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).