2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane

C34H46ClFN6OS — CID 142489026

IUPAC2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane
SMILESC=Nc1c(/C=N\CNC2CCCCC2)cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1CC.CCC.NCC(N)=O
InChIInChI=1S/C29H32ClFN4S.C3H8.C2H6N2O/c1-3-20-15-22(16-23(29(20)32-2)18-33-19-34-24-9-5-4-6-10-24)21-13-14-27(26(31)17-21)35-36-28-12-8-7-11-25(28)30;1-3-2;3-1-2(4)5/h7-8,11-18,24,34-35H,2-6,9-10,19H2,1H3;3H2,1-2H3;1,3H2,(H2,4,5)/b33-18-;;
InChIKeyQWDCBLROMMHATL-NINXZAOESA-N
MW641.30 g/mol
LogP8.31
Rot. Bonds11

About 2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane

2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane (PubChem CID 142489026) has the molecular formula C34H46ClFN6OS and a molecular weight of 641.30 g/mol. Its IUPAC name is 2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane.

Molecular Properties

Compound Name2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane
PubChem CID142489026
Molecular FormulaC34H46ClFN6OS
Molecular Weight641.30 g/mol
Exact Mass640.31
IUPAC Name2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane
SMILESC=Nc1c(/C=N\CNC2CCCCC2)cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1CC.CCC.NCC(N)=O
InChIInChI=1S/C29H32ClFN4S.C3H8.C2H6N2O/c1-3-20-15-22(16-23(29(20)32-2)18-33-19-34-24-9-5-4-6-10-24)21-13-14-27(26(31)17-21)35-36-28-12-8-7-11-25(28)30;1-3-2;3-1-2(4)5/h7-8,11-18,24,34-35H,2-6,9-10,19H2,1H3;3H2,1-2H3;1,3H2,(H2,4,5)/b33-18-;;
InChIKeyQWDCBLROMMHATL-NINXZAOESA-N
XLogP8.31
TPSA117.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.30
LogP ≤ 58.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane?
The IUPAC name of 2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane (CID 142489026) is 2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane.
What is the SMILES notation for 2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane?
The canonical SMILES for 2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane is C=Nc1c(/C=N\CNC2CCCCC2)cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1CC.CCC.NCC(N)=O.
What is the InChIKey of 2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane?
The InChIKey is QWDCBLROMMHATL-NINXZAOESA-N. The full InChI is InChI=1S/C29H32ClFN4S.C3H8.C2H6N2O/c1-3-20-15-22(16-23(29(20)32-2)18-33-19-34-24-9-5-4-6-10-24)21-13-14-27(26(31)17-21)35-36-28-12-8-7-11-25(28)30;1-3-2;3-1-2(4)5/h7-8,11-18,24,34-35H,2-6,9-10,19H2,1H3;3H2,1-2H3;1,3H2,(H2,4,5)/b33-18-;;.
What are the key properties of 2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane?
2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane has a molecular weight of 641.30 g/mol, XLogP of 8.31, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetamide;N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;propane is sourced from PubChem (CID 142489026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).