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

C16H20N4O2S2 — CID 154953865

IUPACmethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(C=S)CC2)NC(c2nccs2)=CC1
InChIInChI=1S/C16H20N4O2S2/c1-22-16(21)12-2-3-13(15-17-4-9-24-15)18-14(12)10-19-5-7-20(11-23)8-6-19/h3-4,9,11,18H,2,5-8,10H2,1H3
InChIKeyWRQQILYEZKQRLE-UHFFFAOYSA-N
MW364.50 g/mol
LogP1.48
Rot. Bonds5

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

methyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 154953865) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is methyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID154953865
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC Namemethyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(C=S)CC2)NC(c2nccs2)=CC1
InChIInChI=1S/C16H20N4O2S2/c1-22-16(21)12-2-3-13(15-17-4-9-24-15)18-14(12)10-19-5-7-20(11-23)8-6-19/h3-4,9,11,18H,2,5-8,10H2,1H3
InChIKeyWRQQILYEZKQRLE-UHFFFAOYSA-N
XLogP1.48
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
4-{1-[(Thiazol-2-ylmethyl)-amino]-ethylidene}-pent-2-enedioic acid dimethyl ester
CID 86714155
dimethyl (E,4E)-4-[1-(1,3-thiazol-2-ylmethylamino)ethylidene]pent-2-enedioate
CID 88925751
ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate
CID 135159761
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
Methyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 154953762
Ethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 154953781
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (CID 154953865) is methyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(CN2CCN(C=S)CC2)NC(c2nccs2)=CC1.
What is the InChIKey of methyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is WRQQILYEZKQRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c1-22-16(21)12-2-3-13(15-17-4-9-24-15)18-14(12)10-19-5-7-20(11-23)8-6-19/h3-4,9,11,18H,2,5-8,10H2,1H3.
What are the key properties of methyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
methyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 364.50 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methanethioylpiperazin-1-yl)methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 154953865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).