1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride

C34H45ClN4O3S2 — CID 87408037

About 1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride

1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride (PubChem CID 87408037) has the molecular formula C34H45ClN4O3S2 and a molecular weight of 657.35 g/mol. Its IUPAC name is 1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride.

Molecular Properties

• Compound Name: 1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride
• PubChem CID: 87408037
• Molecular Formula: C34H45ClN4O3S2
• Molecular Weight: 657.35 g/mol
• Exact Mass: 656.26
• IUPAC Name: 1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4ccccc4)C(=S)NCC4CCCCC4)CC3)cc2)cc1.Cl
• InChI: InChI=1S/C34H44N4O3S2.ClH/c1-43(39,40)36-30-14-18-33(19-15-30)41-32-16-12-29(13-17-32)25-37-22-20-31(21-23-37)38(26-28-10-6-3-7-11-28)34(42)35-24-27-8-4-2-5-9-27;/h3,6-7,10-19,27,31,36H,2,4-5,8-9,20-26H2,1H3,(H,35,42);1H
• InChIKey: XJCPCQAGHYWIOG-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.35
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride?

The IUPAC name of 1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride (CID 87408037) is 1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride.

What is the SMILES notation for 1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride?

The canonical SMILES for 1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4ccccc4)C(=S)NCC4CCCCC4)CC3)cc2)cc1.Cl.

What is the InChIKey of 1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride?

The InChIKey is XJCPCQAGHYWIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O3S2.ClH/c1-43(39,40)36-30-14-18-33(19-15-30)41-32-16-12-29(13-17-32)25-37-22-20-31(21-23-37)38(26-28-10-6-3-7-11-28)34(42)35-24-27-8-4-2-5-9-27;/h3,6-7,10-19,27,31,36H,2,4-5,8-9,20-26H2,1H3,(H,35,42);1H.

What are the key properties of 1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride?

1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride has a molecular weight of 657.35 g/mol, XLogP of 7.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride is sourced from PubChem (CID 87408037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).