1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea

C30H33FN6O5S — CID 142688773

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea

1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea (PubChem CID 142688773) has the molecular formula C30H33FN6O5S and a molecular weight of 608.70 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea
• PubChem CID: 142688773
• Molecular Formula: C30H33FN6O5S
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.22
• IUPAC Name: 1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea
• SMILES: Cc1noc(C)c1N(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C30H33FN6O5S/c1-20-29(21(2)42-34-20)37(26-9-5-23(31)6-10-26)30(38)33-24-14-16-36(17-15-24)19-22-4-13-28(32-18-22)41-27-11-7-25(8-12-27)35-43(3,39)40/h4-13,18,24,35H,14-17,19H2,1-3H3,(H,33,38)
• InChIKey: NAZNJBUMACSLOY-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 129.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea?

The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea (CID 142688773) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea.

What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea?

The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea is Cc1noc(C)c1N(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1)c1ccc(F)cc1.

What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea?

The InChIKey is NAZNJBUMACSLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O5S/c1-20-29(21(2)42-34-20)37(26-9-5-23(31)6-10-26)30(38)33-24-14-16-36(17-15-24)19-22-4-13-28(32-18-22)41-27-11-7-25(8-12-27)35-43(3,39)40/h4-13,18,24,35H,14-17,19H2,1-3H3,(H,33,38).

What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea?

1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea has a molecular weight of 608.70 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 142688773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).