N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide

C23H19F3N4O2S2 — CID 90144222

IUPACN-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
SMILESCCCC(C(=O)Nc1nc2ccc(NC(=O)c3cscn3)cc2s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O2S2/c1-2-4-16(13-5-3-6-14(9-13)23(24,25)26)20(31)30-22-29-17-8-7-15(10-19(17)34-22)28-21(32)18-11-33-12-27-18/h3,5-12,16H,2,4H2,1H3,(H,28,32)(H,29,30,31)
InChIKeyIPAGTIFTLWAHHG-UHFFFAOYSA-N
MW504.56 g/mol
LogP6.55
Rot. Bonds7

About N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide

N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide (PubChem CID 90144222) has the molecular formula C23H19F3N4O2S2 and a molecular weight of 504.56 g/mol. Its IUPAC name is N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
PubChem CID90144222
Molecular FormulaC23H19F3N4O2S2
Molecular Weight504.56 g/mol
Exact Mass504.09
IUPAC NameN-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
SMILESCCCC(C(=O)Nc1nc2ccc(NC(=O)c3cscn3)cc2s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O2S2/c1-2-4-16(13-5-3-6-14(9-13)23(24,25)26)20(31)30-22-29-17-8-7-15(10-19(17)34-22)28-21(32)18-11-33-12-27-18/h3,5-12,16H,2,4H2,1H3,(H,28,32)(H,29,30,31)
InChIKeyIPAGTIFTLWAHHG-UHFFFAOYSA-N
XLogP6.55
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 74222776
1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid
CID 90144381
N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 74222866
N-[4-methyl-6-[2-[3-(trifluoromethyl)phenyl]propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144348
2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 162217777
N-[2-[(3-chlorobenzoyl)amino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 90144262
N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144252
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 123874671
N-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144209
N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 118494569
N-(2-propyl-1,3-benzothiazol-6-yl)-3-(trifluoromethyl)benzamide
CID 30152590

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide (CID 90144222) is N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide is CCCC(C(=O)Nc1nc2ccc(NC(=O)c3cscn3)cc2s1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is IPAGTIFTLWAHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S2/c1-2-4-16(13-5-3-6-14(9-13)23(24,25)26)20(31)30-22-29-17-8-7-15(10-19(17)34-22)28-21(32)18-11-33-12-27-18/h3,5-12,16H,2,4H2,1H3,(H,28,32)(H,29,30,31).
What are the key properties of N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90144222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).