N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide

C29H30N4O6S2 — CID 142720319

About N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide

N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 142720319) has the molecular formula C29H30N4O6S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
• PubChem CID: 142720319
• Molecular Formula: C29H30N4O6S2
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.16
• IUPAC Name: N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
• SMILES: Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CN(C)CC3OCCO3)cs2)c1
• InChI: InChI=1S/C29H30N4O6S2/c1-19-5-4-10-30-27(19)20-13-21(15-24(14-20)39-23-6-8-25(9-7-23)41(3,35)36)28(34)32-29-31-22(18-40-29)16-33(2)17-26-37-11-12-38-26/h4-10,13-15,18,26H,11-12,16-17H2,1-3H3,(H,31,32,34)
• InChIKey: MJSNBLSJGSZMSG-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?

The IUPAC name of N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide (CID 142720319) is N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide.

What is the SMILES notation for N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?

The canonical SMILES for N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide is Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CN(C)CC3OCCO3)cs2)c1.

What is the InChIKey of N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?

The InChIKey is MJSNBLSJGSZMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S2/c1-19-5-4-10-30-27(19)20-13-21(15-24(14-20)39-23-6-8-25(9-7-23)41(3,35)36)28(34)32-29-31-22(18-40-29)16-33(2)17-26-37-11-12-38-26/h4-10,13-15,18,26H,11-12,16-17H2,1-3H3,(H,31,32,34).

What are the key properties of N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?

N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 594.72 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 142720319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).