1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea

C25H27N5O3 — CID 52511547

About 1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea

1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea (PubChem CID 52511547) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
• PubChem CID: 52511547
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: 1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
• SMILES: COc1ccc(C[C@H](NC(=O)N[C@@H](C)c2nnc3ccccn23)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C25H27N5O3/c1-17(24-29-28-23-6-4-5-15-30(23)24)26-25(31)27-22(19-9-13-21(33-3)14-10-19)16-18-7-11-20(32-2)12-8-18/h4-15,17,22H,16H2,1-3H3,(H2,26,27,31)/t17-,22-/m0/s1
• InChIKey: QPQREKWDYJUIPH-JTSKRJEESA-N
• XLogP: 4.09
• TPSA: 89.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?

The IUPAC name of 1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea (CID 52511547) is 1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea.

What is the SMILES notation for 1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?

The canonical SMILES for 1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea is COc1ccc(C[C@H](NC(=O)N[C@@H](C)c2nnc3ccccn23)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?

The InChIKey is QPQREKWDYJUIPH-JTSKRJEESA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17(24-29-28-23-6-4-5-15-30(23)24)26-25(31)27-22(19-9-13-21(33-3)14-10-19)16-18-7-11-20(32-2)12-8-18/h4-15,17,22H,16H2,1-3H3,(H2,26,27,31)/t17-,22-/m0/s1.

What are the key properties of 1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?

1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea has a molecular weight of 445.52 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea is sourced from PubChem (CID 52511547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).