1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)urea

C25H28N10O3S — CID 165390396

About 1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)urea

1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 165390396) has the molecular formula C25H28N10O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is 1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)urea
• PubChem CID: 165390396
• Molecular Formula: C25H28N10O3S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.21
• IUPAC Name: 1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)urea
• SMILES: O=C(Nc1ccc(-c2nc(-c3ccc(CN4CCOCC4)s3)nc(N3CCOCC3)n2)cc1)Nc1ncn[nH]1
• InChI: InChI=1S/C25H28N10O3S/c36-25(32-23-26-16-27-33-23)28-18-3-1-17(2-4-18)21-29-22(31-24(30-21)35-9-13-38-14-10-35)20-6-5-19(39-20)15-34-7-11-37-12-8-34/h1-6,16H,7-15H2,(H3,26,27,28,32,33,36)
• InChIKey: SGYHARFOBZGAKN-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 146.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)urea?

The IUPAC name of 1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)urea (CID 165390396) is 1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)urea.

What is the SMILES notation for 1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)urea?

The canonical SMILES for 1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)urea is O=C(Nc1ccc(-c2nc(-c3ccc(CN4CCOCC4)s3)nc(N3CCOCC3)n2)cc1)Nc1ncn[nH]1.

What is the InChIKey of 1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)urea?

The InChIKey is SGYHARFOBZGAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N10O3S/c36-25(32-23-26-16-27-33-23)28-18-3-1-17(2-4-18)21-29-22(31-24(30-21)35-9-13-38-14-10-35)20-6-5-19(39-20)15-34-7-11-37-12-8-34/h1-6,16H,7-15H2,(H3,26,27,28,32,33,36).

What are the key properties of 1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)urea?

1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 548.63 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 165390396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).