2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[[methylsulfonyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzamide

C29H30N6O3S2 — CID 171791980

About 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[[methylsulfonyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzamide

2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[[methylsulfonyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzamide (PubChem CID 171791980) has the molecular formula C29H30N6O3S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[[methylsulfonyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[[methylsulfonyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzamide
• PubChem CID: 171791980
• Molecular Formula: C29H30N6O3S2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.18
• IUPAC Name: 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[[methylsulfonyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzamide
• SMILES: Cc1cc(CN(Cc2cscn2)S(C)(=O)=O)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12
• InChI: InChI=1S/C29H30N6O3S2/c1-19-11-21(14-35(40(4,37)38)16-23-17-39-18-30-23)9-10-24(19)29(36)32-20(2)26-12-28(22-13-31-34(3)15-22)33-27-8-6-5-7-25(26)27/h5-13,15,17-18,20H,14,16H2,1-4H3,(H,32,36)/t20-/m1/s1
• InChIKey: SXVLNWBJVCMMIO-HXUWFJFHSA-N
• XLogP: 4.85
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[[methylsulfonyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzamide?

The IUPAC name of 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[[methylsulfonyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzamide (CID 171791980) is 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[[methylsulfonyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzamide.

What is the SMILES notation for 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[[methylsulfonyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzamide?

The canonical SMILES for 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[[methylsulfonyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzamide is Cc1cc(CN(Cc2cscn2)S(C)(=O)=O)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12.

What is the InChIKey of 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[[methylsulfonyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzamide?

The InChIKey is SXVLNWBJVCMMIO-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30N6O3S2/c1-19-11-21(14-35(40(4,37)38)16-23-17-39-18-30-23)9-10-24(19)29(36)32-20(2)26-12-28(22-13-31-34(3)15-22)33-27-8-6-5-7-25(26)27/h5-13,15,17-18,20H,14,16H2,1-4H3,(H,32,36)/t20-/m1/s1.

What are the key properties of 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[[methylsulfonyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzamide?

2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[[methylsulfonyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzamide has a molecular weight of 574.73 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[[methylsulfonyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzamide is sourced from PubChem (CID 171791980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).