2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide

C29H28N6O2S — CID 171792034

About 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide

2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide (PubChem CID 171792034) has the molecular formula C29H28N6O2S and a molecular weight of 524.65 g/mol. Its IUPAC name is 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide
• PubChem CID: 171792034
• Molecular Formula: C29H28N6O2S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.20
• IUPAC Name: 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide
• SMILES: Cc1nc(CNC(=O)c2ccc(C(=O)N[C@H](C)c3cc(-c4cnn(C)c4)nc4ccccc34)c(C)c2)cs1
• InChI: InChI=1S/C29H28N6O2S/c1-17-11-20(28(36)30-14-22-16-38-19(3)33-22)9-10-23(17)29(37)32-18(2)25-12-27(21-13-31-35(4)15-21)34-26-8-6-5-7-24(25)26/h5-13,15-16,18H,14H2,1-4H3,(H,30,36)(H,32,37)/t18-/m1/s1
• InChIKey: OYPCGZHQTKMCBQ-GOSISDBHSA-N
• XLogP: 5.13
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide (CID 171792034) is 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide.

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

The canonical SMILES for 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide is Cc1nc(CNC(=O)c2ccc(C(=O)N[C@H](C)c3cc(-c4cnn(C)c4)nc4ccccc34)c(C)c2)cs1.

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

The InChIKey is OYPCGZHQTKMCBQ-GOSISDBHSA-N. The full InChI is InChI=1S/C29H28N6O2S/c1-17-11-20(28(36)30-14-22-16-38-19(3)33-22)9-10-23(17)29(37)32-18(2)25-12-27(21-13-31-35(4)15-21)34-26-8-6-5-7-24(25)26/h5-13,15-16,18H,14H2,1-4H3,(H,30,36)(H,32,37)/t18-/m1/s1.

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

2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide has a molecular weight of 524.65 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 171792034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).