1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C28H26ClN7O5S — CID 176897331

About 1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 176897331) has the molecular formula C28H26ClN7O5S and a molecular weight of 608.08 g/mol. Its IUPAC name is 1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• PubChem CID: 176897331
• Molecular Formula: C28H26ClN7O5S
• Molecular Weight: 608.08 g/mol
• Exact Mass: 607.14
• IUPAC Name: 1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1-c1nnc(CN2CCSCC2)o1
• InChI: InChI=1S/C28H26ClN7O5S/c1-16-11-25(35-41-16)32-28(37)31-21-4-3-17(12-20(21)29)39-23-5-6-30-22-14-24(38-2)19(13-18(22)23)27-34-33-26(40-27)15-36-7-9-42-10-8-36/h3-6,11-14H,7-10,15H2,1-2H3,(H2,31,32,35,37)
• InChIKey: GPWUHJHTNKVIGR-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 140.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.08
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The IUPAC name of 1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 176897331) is 1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

What is the SMILES notation for 1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The canonical SMILES for 1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1-c1nnc(CN2CCSCC2)o1.

What is the InChIKey of 1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The InChIKey is GPWUHJHTNKVIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O5S/c1-16-11-25(35-41-16)32-28(37)31-21-4-3-17(12-20(21)29)39-23-5-6-30-22-14-24(38-2)19(13-18(22)23)27-34-33-26(40-27)15-36-7-9-42-10-8-36/h3-6,11-14H,7-10,15H2,1-2H3,(H2,31,32,35,37).

What are the key properties of 1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 608.08 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 176897331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).