1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]cyclopropane-1-carboxylic acid

C24H33N5O4S2 — CID 155421111

About 1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]cyclopropane-1-carboxylic acid

1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 155421111) has the molecular formula C24H33N5O4S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 155421111
• Molecular Formula: C24H33N5O4S2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.20
• IUPAC Name: 1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]cyclopropane-1-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CCN(C)C(CN(C=S)CC3(C(=O)O)CC3)C2)NC(c2nccs2)=CC1
• InChI: InChI=1S/C24H33N5O4S2/c1-3-33-22(30)18-4-5-19(21-25-8-11-35-21)26-20(18)14-28-10-9-27(2)17(12-28)13-29(16-34)15-24(6-7-24)23(31)32/h5,8,11,16-17,26H,3-4,6-7,9-10,12-15H2,1-2H3,(H,31,32)
• InChIKey: FIVLTNXIHQTMDK-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]cyclopropane-1-carboxylic acid (CID 155421111) is 1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]cyclopropane-1-carboxylic acid is CCOC(=O)C1=C(CN2CCN(C)C(CN(C=S)CC3(C(=O)O)CC3)C2)NC(c2nccs2)=CC1.

What is the InChIKey of 1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is FIVLTNXIHQTMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4S2/c1-3-33-22(30)18-4-5-19(21-25-8-11-35-21)26-20(18)14-28-10-9-27(2)17(12-28)13-29(16-34)15-24(6-7-24)23(31)32/h5,8,11,16-17,26H,3-4,6-7,9-10,12-15H2,1-2H3,(H,31,32).

What are the key properties of 1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]cyclopropane-1-carboxylic acid?

1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 519.69 g/mol, XLogP of 2.03, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155421111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).