N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide

C27H27N5OS — CID 59737205

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide (PubChem CID 59737205) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide
• PubChem CID: 59737205
• Molecular Formula: C27H27N5OS
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.19
• IUPAC Name: N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide
• SMILES: Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@H](Nc3cccnc3)C2)cc1
• InChI: InChI=1S/C27H27N5OS/c28-24-10-9-21(26-4-2-14-34-26)15-25(24)31-27(33)20-7-5-19(6-8-20)17-32-13-11-23(18-32)30-22-3-1-12-29-16-22/h1-10,12,14-16,23,30H,11,13,17-18,28H2,(H,31,33)/t23-/m0/s1
• InChIKey: YQNISYNNHDZILL-QHCPKHFHSA-N
• XLogP: 5.33
• TPSA: 83.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide?

The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide (CID 59737205) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide.

What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide?

The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CC[C@H](Nc3cccnc3)C2)cc1.

What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide?

The InChIKey is YQNISYNNHDZILL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N5OS/c28-24-10-9-21(26-4-2-14-34-26)15-25(24)31-27(33)20-7-5-19(6-8-20)17-32-13-11-23(18-32)30-22-3-1-12-29-16-22/h1-10,12,14-16,23,30H,11,13,17-18,28H2,(H,31,33)/t23-/m0/s1.

What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide?

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide has a molecular weight of 469.61 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 59737205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).