1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride

C26H35Cl2N3O6S — CID 67551333

About 1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride

1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride (PubChem CID 67551333) has the molecular formula C26H35Cl2N3O6S and a molecular weight of 588.55 g/mol. Its IUPAC name is 1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride
• PubChem CID: 67551333
• Molecular Formula: C26H35Cl2N3O6S
• Molecular Weight: 588.55 g/mol
• Exact Mass: 587.16
• IUPAC Name: 1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride
• SMILES: COc1cc(NC(=O)NC2CS(=O)(=O)C[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.Cl
• InChI: InChI=1S/C26H34ClN3O6S.ClH/c1-34-23-13-20(14-24(35-2)25(23)36-3)28-26(31)29-21-15-37(32,33)16-22(21)30-10-8-18(9-11-30)12-17-4-6-19(27)7-5-17;/h4-7,13-14,18,21-22H,8-12,15-16H2,1-3H3,(H2,28,29,31);1H/t21?,22-;/m1./s1
• InChIKey: UMEAMOWLLPBKHQ-HPPZVVPUSA-N
• XLogP: 4.03
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.55
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride?

The IUPAC name of 1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride (CID 67551333) is 1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride.

What is the SMILES notation for 1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride?

The canonical SMILES for 1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride is COc1cc(NC(=O)NC2CS(=O)(=O)C[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.Cl.

What is the InChIKey of 1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride?

The InChIKey is UMEAMOWLLPBKHQ-HPPZVVPUSA-N. The full InChI is InChI=1S/C26H34ClN3O6S.ClH/c1-34-23-13-20(14-24(35-2)25(23)36-3)28-26(31)29-21-15-37(32,33)16-22(21)30-10-8-18(9-11-30)12-17-4-6-19(27)7-5-17;/h4-7,13-14,18,21-22H,8-12,15-16H2,1-3H3,(H2,28,29,31);1H/t21?,22-;/m1./s1.

What are the key properties of 1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride?

1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride has a molecular weight of 588.55 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride is sourced from PubChem (CID 67551333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).