3-[[4-[[3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid

C22H31N5O4S2 — CID 154953808

About 3-[[4-[[3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid

3-[[4-[[3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid (PubChem CID 154953808) has the molecular formula C22H31N5O4S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 3-[[4-[[3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid
• PubChem CID: 154953808
• Molecular Formula: C22H31N5O4S2
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.18
• IUPAC Name: 3-[[4-[[3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid
• SMILES: COC(=O)C1=C(CN2CCN(C(=S)N(C)CC(C)(C)C(=O)O)CC2)NC(c2nccs2)=CC1
• InChI: InChI=1S/C22H31N5O4S2/c1-22(2,20(29)30)14-25(3)21(32)27-10-8-26(9-11-27)13-17-15(19(28)31-4)5-6-16(24-17)18-23-7-12-33-18/h6-7,12,24H,5,8-11,13-14H2,1-4H3,(H,29,30)
• InChIKey: JTPPZXRHWLFFQE-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	1.85
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 3-[[4-[[3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid?

The IUPAC name of 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) is 3-[[4-[[3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[[4-[[3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[[4-[[3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid is COC(=O)C1=C(CN2CCN(C(=S)N(C)CC(C)(C)C(=O)O)CC2)NC(c2nccs2)=CC1.

What is the InChIKey of 3-[[4-[[3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid?

The InChIKey is JTPPZXRHWLFFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S2/c1-22(2,20(29)30)14-25(3)21(32)27-10-8-26(9-11-27)13-17-15(19(28)31-4)5-6-16(24-17)18-23-7-12-33-18/h6-7,12,24H,5,8-11,13-14H2,1-4H3,(H,29,30).

What are the key properties of 3-[[4-[[3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid?

3-[[4-[[3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid has a molecular weight of 493.66 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 154953808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).