N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide

C25H24N4OS — CID 93064766

About N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide

N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide (PubChem CID 93064766) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide
• PubChem CID: 93064766
• Molecular Formula: C25H24N4OS
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.17
• IUPAC Name: N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide
• SMILES: Cc1ccnc(N[C@H](c2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)c1
• InChI: InChI=1S/C25H24N4OS/c1-16-12-14-27-21(15-16)28-23(20-11-7-8-13-26-20)22-17(2)18(3)31-25(22)29-24(30)19-9-5-4-6-10-19/h4-15,23H,1-3H3,(H,27,28)(H,29,30)/t23-/m1/s1
• InChIKey: JEHBCERALSVMKF-HSZRJFAPSA-N
• XLogP: 5.92
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide?

The IUPAC name of N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide (CID 93064766) is N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide.

What is the SMILES notation for N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide?

The canonical SMILES for N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide is Cc1ccnc(N[C@H](c2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)c1.

What is the InChIKey of N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide?

The InChIKey is JEHBCERALSVMKF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-16-12-14-27-21(15-16)28-23(20-11-7-8-13-26-20)22-17(2)18(3)31-25(22)29-24(30)19-9-5-4-6-10-19/h4-15,23H,1-3H3,(H,27,28)(H,29,30)/t23-/m1/s1.

What are the key properties of N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide?

N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide has a molecular weight of 428.56 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 93064766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).