N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride

C39H47ClF3N7O3S — CID 141296923

IUPACN-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride
SMILESCC(C)(C)c1cc(/C=N/NC(=O)CN2CCN(Cc3csc(-c4ccc(NC(=O)Nc5ccccc5C(F)(F)F)cc4)n3)CC2)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C39H46F3N7O3S.ClH/c1-37(2,3)27-19-26(34(51)31(20-27)38(4,5)6)21-43-47-33(50)23-49-17-15-48(16-18-49)22-29-24-53-35(44-29)25-11-13-28(14-12-25)45-36(52)46-32-10-8-7-9-30(32)39(40,41)42;/h7-14,19-21,24,51H,15-18,22-23H2,1-6H3,(H,47,50)(H2,45,46,52);1H/b43-21+;
InChIKeySUUBPVHCDIWKEZ-RDRVATDWSA-N
MW786.37 g/mol
LogP8.46
Rot. Bonds9

About N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride

N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride (PubChem CID 141296923) has the molecular formula C39H47ClF3N7O3S and a molecular weight of 786.37 g/mol. Its IUPAC name is N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride
PubChem CID141296923
Molecular FormulaC39H47ClF3N7O3S
Molecular Weight786.37 g/mol
Exact Mass785.31
IUPAC NameN-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride
SMILESCC(C)(C)c1cc(/C=N/NC(=O)CN2CCN(Cc3csc(-c4ccc(NC(=O)Nc5ccccc5C(F)(F)F)cc4)n3)CC2)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C39H46F3N7O3S.ClH/c1-37(2,3)27-19-26(34(51)31(20-27)38(4,5)6)21-43-47-33(50)23-49-17-15-48(16-18-49)22-29-24-53-35(44-29)25-11-13-28(14-12-25)45-36(52)46-32-10-8-7-9-30(32)39(40,41)42;/h7-14,19-21,24,51H,15-18,22-23H2,1-6H3,(H,47,50)(H2,45,46,52);1H/b43-21+;
InChIKeySUUBPVHCDIWKEZ-RDRVATDWSA-N
XLogP8.46
TPSA122.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.37
LogP ≤ 58.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide
CID 141296897
1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea
CID 66554017
1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea
CID 136690347
2-[4-[[2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-[(E)-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-yl]methylideneamino]acetamide
CID 71572666
2-(4-benzylpiperazin-1-yl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6146827
2-thiomorpholin-4-yl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5338380
N-[(E)-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 172964617
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 46575785
2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide
CID 135896334
N-(2-tert-butylphenyl)-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 24505799
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30963766
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)acetamide
CID 136814304

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride (CID 141296923) is N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride is CC(C)(C)c1cc(/C=N/NC(=O)CN2CCN(Cc3csc(-c4ccc(NC(=O)Nc5ccccc5C(F)(F)F)cc4)n3)CC2)c(O)c(C(C)(C)C)c1.Cl.
What is the InChIKey of N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride?
The InChIKey is SUUBPVHCDIWKEZ-RDRVATDWSA-N. The full InChI is InChI=1S/C39H46F3N7O3S.ClH/c1-37(2,3)27-19-26(34(51)31(20-27)38(4,5)6)21-43-47-33(50)23-49-17-15-48(16-18-49)22-29-24-53-35(44-29)25-11-13-28(14-12-25)45-36(52)46-32-10-8-7-9-30(32)39(40,41)42;/h7-14,19-21,24,51H,15-18,22-23H2,1-6H3,(H,47,50)(H2,45,46,52);1H/b43-21+;.
What are the key properties of N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride?
N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride has a molecular weight of 786.37 g/mol, XLogP of 8.46, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 141296923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).