N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethyl-1,3-thiazinan-2-imine

C35H39Cl2N7O3S — CID 70392074

About N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethyl-1,3-thiazinan-2-imine

N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethyl-1,3-thiazinan-2-imine (PubChem CID 70392074) has the molecular formula C35H39Cl2N7O3S and a molecular weight of 708.72 g/mol. Its IUPAC name is N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethyl-1,3-thiazinan-2-imine.

Molecular Properties

• Compound Name: N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethyl-1,3-thiazinan-2-imine
• PubChem CID: 70392074
• Molecular Formula: C35H39Cl2N7O3S
• Molecular Weight: 708.72 g/mol
• Exact Mass: 707.22
• IUPAC Name: N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethyl-1,3-thiazinan-2-imine
• SMILES: CCN1CCCS/C1=N\c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
• InChI: InChI=1S/C35H39Cl2N7O3S/c1-2-41-14-3-19-48-34(41)40-27-5-7-28(8-6-27)42-15-17-43(18-16-42)29-9-11-30(12-10-29)45-21-31-22-46-35(47-31,23-44-25-38-24-39-44)32-13-4-26(36)20-33(32)37/h4-13,20,24-25,31H,2-3,14-19,21-23H2,1H3/b40-34-/t31-,35-/m1/s1
• InChIKey: OFRGMKLYAXUZHY-GUMXRIQFSA-N
• XLogP: 6.71
• TPSA: 80.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.72
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethyl-1,3-thiazinan-2-imine?

The IUPAC name of N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethyl-1,3-thiazinan-2-imine (CID 70392074) is N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethyl-1,3-thiazinan-2-imine.

What is the SMILES notation for N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethyl-1,3-thiazinan-2-imine?

The canonical SMILES for N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethyl-1,3-thiazinan-2-imine is CCN1CCCS/C1=N\c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1.

What is the InChIKey of N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethyl-1,3-thiazinan-2-imine?

The InChIKey is OFRGMKLYAXUZHY-GUMXRIQFSA-N. The full InChI is InChI=1S/C35H39Cl2N7O3S/c1-2-41-14-3-19-48-34(41)40-27-5-7-28(8-6-27)42-15-17-43(18-16-42)29-9-11-30(12-10-29)45-21-31-22-46-35(47-31,23-44-25-38-24-39-44)32-13-4-26(36)20-33(32)37/h4-13,20,24-25,31H,2-3,14-19,21-23H2,1H3/b40-34-/t31-,35-/m1/s1.

What are the key properties of N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethyl-1,3-thiazinan-2-imine?

N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethyl-1,3-thiazinan-2-imine has a molecular weight of 708.72 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethyl-1,3-thiazinan-2-imine is sourced from PubChem (CID 70392074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).