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

C22H31N5O3S2 — CID 154953756

IUPACmethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(C(=S)N(C)CC(C)(C)C=O)CC2)NC(c2nccs2)=CC1
InChIInChI=1S/C22H31N5O3S2/c1-22(2,15-28)14-25(3)21(31)27-10-8-26(9-11-27)13-18-16(20(29)30-4)5-6-17(24-18)19-23-7-12-32-19/h6-7,12,15,24H,5,8-11,13-14H2,1-4H3
InChIKeyKWBHRXAEOAJBDN-UHFFFAOYSA-N
MW477.66 g/mol
LogP1.96
Rot. Bonds7

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

methyl 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 154953756) has the molecular formula C22H31N5O3S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is methyl 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 Namemethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID154953756
Molecular FormulaC22H31N5O3S2
Molecular Weight477.66 g/mol
Exact Mass477.19
IUPAC Namemethyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(C(=S)N(C)CC(C)(C)C=O)CC2)NC(c2nccs2)=CC1
InChIInChI=1S/C22H31N5O3S2/c1-22(2,15-28)14-25(3)21(31)27-10-8-26(9-11-27)13-18-16(20(29)30-4)5-6-17(24-18)19-23-7-12-32-19/h6-7,12,15,24H,5,8-11,13-14H2,1-4H3
InChIKeyKWBHRXAEOAJBDN-UHFFFAOYSA-N
XLogP1.96
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 51.96
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'}

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Related Compounds

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
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-[(4-ethoxy-2-methyl-4-oxobutan-2-yl)-methylcarbamothioyl]piperazin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 154953869
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
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
Ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 155421095

Frequently Asked Questions

What is the IUPAC name of methyl 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 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) is methyl 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 methyl 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 methyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(CN2CCN(C(=S)N(C)CC(C)(C)C=O)CC2)NC(c2nccs2)=CC1.
What is the InChIKey of methyl 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 KWBHRXAEOAJBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S2/c1-22(2,15-28)14-25(3)21(31)27-10-8-26(9-11-27)13-18-16(20(29)30-4)5-6-17(24-18)19-23-7-12-32-19/h6-7,12,15,24H,5,8-11,13-14H2,1-4H3.
What are the key properties of methyl 2-[[4-[(2,2-dimethyl-3-oxopropyl)-methylcarbamothioyl]piperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
methyl 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 477.66 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 154953756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).