(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-amine;1-[(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1,2,3-trimethoxy-5-nitrosobenzene;hydrochloride

C51H69Cl3N6O12S2 — CID 162294193

About (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-amine;1-[(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1,2,3-trimethoxy-5-nitrosobenzene;hydrochloride

(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-amine;1-[(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1,2,3-trimethoxy-5-nitrosobenzene;hydrochloride (PubChem CID 162294193) has the molecular formula C51H69Cl3N6O12S2 and a molecular weight of 1128.64 g/mol. Its IUPAC name is (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-amine;1-[(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1,2,3-trimethoxy-5-nitrosobenzene;hydrochloride.

Molecular Properties

• Compound Name: (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-amine;1-[(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1,2,3-trimethoxy-5-nitrosobenzene;hydrochloride
• PubChem CID: 162294193
• Molecular Formula: C51H69Cl3N6O12S2
• Molecular Weight: 1128.64 g/mol
• Exact Mass: 1126.35
• IUPAC Name: (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-amine;1-[(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1,2,3-trimethoxy-5-nitrosobenzene;hydrochloride
• SMILES: COc1cc(N=O)cc(OC)c1OC.COc1cc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.Cl.N[C@@H]1CS(=O)(=O)C[C@H]1N1CCC(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C26H34ClN3O6S.C16H23ClN2O2S.C9H11NO4.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;17-14-3-1-12(2-4-14)9-13-5-7-19(8-6-13)16-11-22(20,21)10-15(16)18;1-12-7-4-6(10-11)5-8(13-2)9(7)14-3;/h4-7,13-14,18,21-22H,8-12,15-16H2,1-3H3,(H2,28,29,31);1-4,13,15-16H,5-11,18H2;4-5H,1-3H3;1H/t21-,22-;15-,16-;;/m11../s1
• InChIKey: PIXQNTVDLBGHGO-FYFILJEHSA-N
• XLogP: 7.86
• TPSA: 226.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.64
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-amine;1-[(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1,2,3-trimethoxy-5-nitrosobenzene;hydrochloride?

The IUPAC name of (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-amine;1-[(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1,2,3-trimethoxy-5-nitrosobenzene;hydrochloride (CID 162294193) is (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-amine;1-[(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1,2,3-trimethoxy-5-nitrosobenzene;hydrochloride.

What is the SMILES notation for (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-amine;1-[(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1,2,3-trimethoxy-5-nitrosobenzene;hydrochloride?

The canonical SMILES for (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-amine;1-[(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1,2,3-trimethoxy-5-nitrosobenzene;hydrochloride is COc1cc(N=O)cc(OC)c1OC.COc1cc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.Cl.N[C@@H]1CS(=O)(=O)C[C@H]1N1CCC(Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-amine;1-[(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1,2,3-trimethoxy-5-nitrosobenzene;hydrochloride?

The InChIKey is PIXQNTVDLBGHGO-FYFILJEHSA-N. The full InChI is InChI=1S/C26H34ClN3O6S.C16H23ClN2O2S.C9H11NO4.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;17-14-3-1-12(2-4-14)9-13-5-7-19(8-6-13)16-11-22(20,21)10-15(16)18;1-12-7-4-6(10-11)5-8(13-2)9(7)14-3;/h4-7,13-14,18,21-22H,8-12,15-16H2,1-3H3,(H2,28,29,31);1-4,13,15-16H,5-11,18H2;4-5H,1-3H3;1H/t21-,22-;15-,16-;;/m11../s1.

What are the key properties of (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-amine;1-[(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1,2,3-trimethoxy-5-nitrosobenzene;hydrochloride?

(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-amine;1-[(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1,2,3-trimethoxy-5-nitrosobenzene;hydrochloride has a molecular weight of 1128.64 g/mol, XLogP of 7.86, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-amine;1-[(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1,2,3-trimethoxy-5-nitrosobenzene;hydrochloride is sourced from PubChem (CID 162294193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).