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

C24H35N5O3S2 — CID 155421090

About 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

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 (PubChem CID 155421090) has the molecular formula C24H35N5O3S2 and a molecular weight of 505.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155421090
• Molecular Formula: C24H35N5O3S2
• Molecular Weight: 505.71 g/mol
• Exact Mass: 505.22
• IUPAC Name: 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
• SMILES: CCOC(=O)C1=C(CN2CCN(C=S)C(CN(C)CC(C)(C)C=O)C2)NC(c2nccs2)=CC1
• InChI: InChI=1S/C24H35N5O3S2/c1-5-32-23(31)19-6-7-20(22-25-8-11-34-22)26-21(19)14-28-9-10-29(17-33)18(13-28)12-27(4)15-24(2,3)16-30/h7-8,11,16-18,26H,5-6,9-10,12-15H2,1-4H3
• InChIKey: SMMCVYPSISYEAG-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.71
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CCN(C=S)C(CN(C)CC(C)(C)C=O)C2)NC(c2nccs2)=CC1.

What is the InChIKey of 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?

The InChIKey is SMMCVYPSISYEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3S2/c1-5-32-23(31)19-6-7-20(22-25-8-11-34-22)26-21(19)14-28-9-10-29(17-33)18(13-28)12-27(4)15-24(2,3)16-30/h7-8,11,16-18,26H,5-6,9-10,12-15H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 505.71 g/mol, XLogP of 2.39, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155421090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).