N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

C27H26N4OS — CID 46740716

About N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 46740716) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• PubChem CID: 46740716
• Molecular Formula: C27H26N4OS
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.18
• IUPAC Name: N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• SMILES: Cc1ccnc(NC(c2cccnc2)c2c(NC(=O)c3ccccc3)sc3c2CCCC3)c1
• InChI: InChI=1S/C27H26N4OS/c1-18-13-15-29-23(16-18)30-25(20-10-7-14-28-17-20)24-21-11-5-6-12-22(21)33-27(24)31-26(32)19-8-3-2-4-9-19/h2-4,7-10,13-17,25H,5-6,11-12H2,1H3,(H,29,30)(H,31,32)
• InChIKey: OHHWWBAFCXSZCA-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

The IUPAC name of N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 46740716) is N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

What is the SMILES notation for N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

The canonical SMILES for N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is Cc1ccnc(NC(c2cccnc2)c2c(NC(=O)c3ccccc3)sc3c2CCCC3)c1.

What is the InChIKey of N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

The InChIKey is OHHWWBAFCXSZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS/c1-18-13-15-29-23(16-18)30-25(20-10-7-14-28-17-20)24-21-11-5-6-12-22(21)33-27(24)31-26(32)19-8-3-2-4-9-19/h2-4,7-10,13-17,25H,5-6,11-12H2,1H3,(H,29,30)(H,31,32).

What are the key properties of N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 454.60 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(4-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 46740716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).