N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide

C30H32FN5O4S2 — CID 142677047

About N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide

N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide (PubChem CID 142677047) has the molecular formula C30H32FN5O4S2 and a molecular weight of 609.75 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide
• PubChem CID: 142677047
• Molecular Formula: C30H32FN5O4S2
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.19
• IUPAC Name: N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(C(=O)Nc4ccc(F)cc4)c4cscn4)CC3)cc2)cc1
• InChI: InChI=1S/C30H32FN5O4S2/c1-42(38,39)35-25-8-12-27(13-9-25)40-26-10-2-21(3-11-26)18-36-16-14-24(15-17-36)33-29(28-19-41-20-32-28)30(37)34-23-6-4-22(31)5-7-23/h2-13,19-20,24,29,33,35H,14-18H2,1H3,(H,34,37)
• InChIKey: CYEUFXORDMAHGL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide (CID 142677047) is N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide?

The canonical SMILES for N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(C(=O)Nc4ccc(F)cc4)c4cscn4)CC3)cc2)cc1.

What is the InChIKey of N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide?

The InChIKey is CYEUFXORDMAHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O4S2/c1-42(38,39)35-25-8-12-27(13-9-25)40-26-10-2-21(3-11-26)18-36-16-14-24(15-17-36)33-29(28-19-41-20-32-28)30(37)34-23-6-4-22(31)5-7-23/h2-13,19-20,24,29,33,35H,14-18H2,1H3,(H,34,37).

What are the key properties of N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide?

N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide has a molecular weight of 609.75 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 142677047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).