N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide

C55H78Cl2N8O6 — CID 90952323

IUPACN,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide
SMILESCOC1(C)CCC(C(C(=O)NC2CCC(CCN3CCN(c4noc5cc(Cl)ccc45)CC3)CC2)C(C(=O)NC2CCC(CCN3CCN(c4noc5cc(Cl)ccc45)CC3)CC2)C2CCOCC2)CC1
InChIInChI=1S/C55H78Cl2N8O6/c1-55(68-2)21-15-39(16-22-55)49(53(66)58-43-9-3-37(4-10-43)17-23-62-25-29-64(30-26-62)51-45-13-7-41(56)35-47(45)70-60-51)50(40-19-33-69-34-20-40)54(67)59-44-11-5-38(6-12-44)18-24-63-27-31-65(32-28-63)52-46-14-8-42(57)36-48(46)71-61-52/h7-8,13-14,35-40,43-44,49-50H,3-6,9-12,15-34H2,1-2H3,(H,58,66)(H,59,67)
InChIKeyIWDWOFZCUTUFRV-UHFFFAOYSA-N
MW1018.18 g/mol
LogP9.60
Rot. Bonds16

About N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide

N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide (PubChem CID 90952323) has the molecular formula C55H78Cl2N8O6 and a molecular weight of 1018.18 g/mol. Its IUPAC name is N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide.

Molecular Properties

Compound NameN,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide
PubChem CID90952323
Molecular FormulaC55H78Cl2N8O6
Molecular Weight1018.18 g/mol
Exact Mass1016.54
IUPAC NameN,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide
SMILESCOC1(C)CCC(C(C(=O)NC2CCC(CCN3CCN(c4noc5cc(Cl)ccc45)CC3)CC2)C(C(=O)NC2CCC(CCN3CCN(c4noc5cc(Cl)ccc45)CC3)CC2)C2CCOCC2)CC1
InChIInChI=1S/C55H78Cl2N8O6/c1-55(68-2)21-15-39(16-22-55)49(53(66)58-43-9-3-37(4-10-43)17-23-62-25-29-64(30-26-62)51-45-13-7-41(56)35-47(45)70-60-51)50(40-19-33-69-34-20-40)54(67)59-44-11-5-38(6-12-44)18-24-63-27-31-65(32-28-63)52-46-14-8-42(57)36-48(46)71-61-52/h7-8,13-14,35-40,43-44,49-50H,3-6,9-12,15-34H2,1-2H3,(H,58,66)(H,59,67)
InChIKeyIWDWOFZCUTUFRV-UHFFFAOYSA-N
XLogP9.60
TPSA141.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.18
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide?
The IUPAC name of N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide (CID 90952323) is N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide.
What is the SMILES notation for N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide?
The canonical SMILES for N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide is COC1(C)CCC(C(C(=O)NC2CCC(CCN3CCN(c4noc5cc(Cl)ccc45)CC3)CC2)C(C(=O)NC2CCC(CCN3CCN(c4noc5cc(Cl)ccc45)CC3)CC2)C2CCOCC2)CC1.
What is the InChIKey of N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide?
The InChIKey is IWDWOFZCUTUFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H78Cl2N8O6/c1-55(68-2)21-15-39(16-22-55)49(53(66)58-43-9-3-37(4-10-43)17-23-62-25-29-64(30-26-62)51-45-13-7-41(56)35-47(45)70-60-51)50(40-19-33-69-34-20-40)54(67)59-44-11-5-38(6-12-44)18-24-63-27-31-65(32-28-63)52-46-14-8-42(57)36-48(46)71-61-52/h7-8,13-14,35-40,43-44,49-50H,3-6,9-12,15-34H2,1-2H3,(H,58,66)(H,59,67).
What are the key properties of N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide?
N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide has a molecular weight of 1018.18 g/mol, XLogP of 9.60, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide is sourced from PubChem (CID 90952323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).