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

C23H31N5O4S2 — CID 154953761

About 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

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 (PubChem CID 154953761) has the molecular formula C23H31N5O4S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 154953761
• Molecular Formula: C23H31N5O4S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.18
• IUPAC Name: 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
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=S)N(C)CC3(C(=O)O)CC3)CC2)NC(c2nccs2)=CC1
• InChI: InChI=1S/C23H31N5O4S2/c1-3-32-20(29)16-4-5-17(19-24-8-13-34-19)25-18(16)14-27-9-11-28(12-10-27)22(33)26(2)15-23(6-7-23)21(30)31/h5,8,13,25H,3-4,6-7,9-12,14-15H2,1-2H3,(H,30,31)
• InChIKey: CMXGRQQPIZLPFC-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]piperazine-1-carbothioyl]-methylamino]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]piperazine-1-carbothioyl]-methylamino]methyl]cyclopropane-1-carboxylic acid (CID 154953761) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CCN(C(=S)N(C)CC3(C(=O)O)CC3)CC2)NC(c2nccs2)=CC1.

What is the InChIKey of 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?

The InChIKey is CMXGRQQPIZLPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S2/c1-3-32-20(29)16-4-5-17(19-24-8-13-34-19)25-18(16)14-27-9-11-28(12-10-27)22(33)26(2)15-23(6-7-23)21(30)31/h5,8,13,25H,3-4,6-7,9-12,14-15H2,1-2H3,(H,30,31).

What are the key properties of 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?

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 has a molecular weight of 505.67 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]piperazine-1-carbothioyl]-methylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154953761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).