3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid

C24H21N5O3S — CID 10182975

About 3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid

3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid (PubChem CID 10182975) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
• PubChem CID: 10182975
• Molecular Formula: C24H21N5O3S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.14
• IUPAC Name: 3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
• SMILES: O=C(O)CC(Sc1cccc(NC(=O)c2cccc(Nc3ncc[nH]3)c2)c1)c1cccnc1
• InChI: InChI=1S/C24H21N5O3S/c30-22(31)14-21(17-5-3-9-25-15-17)33-20-8-2-7-19(13-20)28-23(32)16-4-1-6-18(12-16)29-24-26-10-11-27-24/h1-13,15,21H,14H2,(H,28,32)(H,30,31)(H2,26,27,29)
• InChIKey: UPIFIAJJESWOTM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid (CID 10182975) is 3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid.

What is the SMILES notation for 3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid?

The canonical SMILES for 3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid is O=C(O)CC(Sc1cccc(NC(=O)c2cccc(Nc3ncc[nH]3)c2)c1)c1cccnc1.

What is the InChIKey of 3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid?

The InChIKey is UPIFIAJJESWOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c30-22(31)14-21(17-5-3-9-25-15-17)33-20-8-2-7-19(13-20)28-23(32)16-4-1-6-18(12-16)29-24-26-10-11-27-24/h1-13,15,21H,14H2,(H,28,32)(H,30,31)(H2,26,27,29).

What are the key properties of 3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid?

3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid has a molecular weight of 459.53 g/mol, XLogP of 5.11, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 10182975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).