N-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid

C41H43F3N6O6S — CID 70119152

IUPACN-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)N(CCCc5ccccc5)C(=O)c5nc6ccccc6o5)CCCCC4)cc3)cs2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H42N6O4S.C2HF3O2/c1-43-23-25-44(26-24-43)38-41-32(27-50-38)29-16-18-30(19-17-29)34(46)42-39(20-8-3-9-21-39)37(48)45(22-10-13-28-11-4-2-5-12-28)36(47)35-40-31-14-6-7-15-33(31)49-35;3-2(4,5)1(6)7/h2,4-7,11-12,14-19,27H,3,8-10,13,20-26H2,1H3,(H,42,46);(H,6,7)
InChIKeyFZBBLRUSXKIUKQ-UHFFFAOYSA-N
MW804.89 g/mol
LogP7.07
Rot. Bonds10

About N-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 70119152) has the molecular formula C41H43F3N6O6S and a molecular weight of 804.89 g/mol. Its IUPAC name is N-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID70119152
Molecular FormulaC41H43F3N6O6S
Molecular Weight804.89 g/mol
Exact Mass804.29
IUPAC NameN-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)N(CCCc5ccccc5)C(=O)c5nc6ccccc6o5)CCCCC4)cc3)cs2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H42N6O4S.C2HF3O2/c1-43-23-25-44(26-24-43)38-41-32(27-50-38)29-16-18-30(19-17-29)34(46)42-39(20-8-3-9-21-39)37(48)45(22-10-13-28-11-4-2-5-12-28)36(47)35-40-31-14-6-7-15-33(31)49-35;3-2(4,5)1(6)7/h2,4-7,11-12,14-19,27H,3,8-10,13,20-26H2,1H3,(H,42,46);(H,6,7)
InChIKeyFZBBLRUSXKIUKQ-UHFFFAOYSA-N
XLogP7.07
TPSA149.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.89
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-[1-(pyridine-4-carbonylamino)cyclohexanecarbonyl]-1,3-benzoxazole-2-carboxamide
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CID 68685905
4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
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[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate
CID 141031360
methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate
CID 67182490
4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide
CID 87301008
4-(2-piperidin-1-yl-1,3-thiazol-4-yl)benzoic acid
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4-(1-benzylbenzimidazol-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
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2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid
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N-benzyl-4-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 70119152) is N-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid is CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)N(CCCc5ccccc5)C(=O)c5nc6ccccc6o5)CCCCC4)cc3)cs2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FZBBLRUSXKIUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O4S.C2HF3O2/c1-43-23-25-44(26-24-43)38-41-32(27-50-38)29-16-18-30(19-17-29)34(46)42-39(20-8-3-9-21-39)37(48)45(22-10-13-28-11-4-2-5-12-28)36(47)35-40-31-14-6-7-15-33(31)49-35;3-2(4,5)1(6)7/h2,4-7,11-12,14-19,27H,3,8-10,13,20-26H2,1H3,(H,42,46);(H,6,7).
What are the key properties of N-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 804.89 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70119152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).