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

C30H33ClFN5O4S2 — CID 142677128

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

N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-2-yl)acetamide;hydrochloride (PubChem CID 142677128) has the molecular formula C30H33ClFN5O4S2 and a molecular weight of 646.21 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-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 142677128
• Molecular Formula: C30H33ClFN5O4S2
• Molecular Weight: 646.21 g/mol
• Exact Mass: 645.16
• IUPAC Name: N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-2-yl)acetamide;hydrochloride
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(C(=O)Nc4ccc(F)cc4)c4nccs4)CC3)cc2)cc1.Cl
• InChI: InChI=1S/C30H32FN5O4S2.ClH/c1-42(38,39)35-25-8-12-27(13-9-25)40-26-10-2-21(3-11-26)20-36-17-14-24(15-18-36)33-28(30-32-16-19-41-30)29(37)34-23-6-4-22(31)5-7-23;/h2-13,16,19,24,28,33,35H,14-15,17-18,20H2,1H3,(H,34,37);1H
• InChIKey: CTHDFAOSSQKMTF-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.21
LogP ≤ 5	5.80
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-2-yl)acetamide;hydrochloride?

The IUPAC name of N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-2-yl)acetamide;hydrochloride (CID 142677128) is N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-2-yl)acetamide;hydrochloride.

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-2-yl)acetamide;hydrochloride?

The canonical SMILES for N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-2-yl)acetamide;hydrochloride is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(C(=O)Nc4ccc(F)cc4)c4nccs4)CC3)cc2)cc1.Cl.

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

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

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-2-yl)acetamide;hydrochloride?

N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-2-yl)acetamide;hydrochloride has a molecular weight of 646.21 g/mol, XLogP of 5.80, 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-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 142677128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).