N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide

C23H19F3N4O3S2 — CID 74222776

IUPACN-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(NC(=O)C(CCCO)c3cccc(C(F)(F)F)c3)cc2s1)c1cscn1
InChIInChI=1S/C23H19F3N4O3S2/c24-23(25,26)14-4-1-3-13(9-14)16(5-2-8-31)20(32)28-15-6-7-17-19(10-15)35-22(29-17)30-21(33)18-11-34-12-27-18/h1,3-4,6-7,9-12,16,31H,2,5,8H2,(H,28,32)(H,29,30,33)
InChIKeyBHVKDSJJOHWUBM-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.52
Rot. Bonds8

About N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide

N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 74222776) has the molecular formula C23H19F3N4O3S2 and a molecular weight of 520.56 g/mol. Its IUPAC name is N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID74222776
Molecular FormulaC23H19F3N4O3S2
Molecular Weight520.56 g/mol
Exact Mass520.09
IUPAC NameN-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(NC(=O)C(CCCO)c3cccc(C(F)(F)F)c3)cc2s1)c1cscn1
InChIInChI=1S/C23H19F3N4O3S2/c24-23(25,26)14-4-1-3-13(9-14)16(5-2-8-31)20(32)28-15-6-7-17-19(10-15)35-22(29-17)30-21(33)18-11-34-12-27-18/h1,3-4,6-7,9-12,16,31H,2,5,8H2,(H,28,32)(H,29,30,33)
InChIKeyBHVKDSJJOHWUBM-UHFFFAOYSA-N
XLogP5.52
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 90144222
N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 74222866
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-[4-methyl-6-[2-[3-(trifluoromethyl)phenyl]propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144348
N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144252
N-[2-[(3-chlorobenzoyl)amino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 90144262
N-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144209
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-(6-acetamido-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 111108640
N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 118494569
(2S)-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 146871892

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (CID 74222776) is N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1nc2ccc(NC(=O)C(CCCO)c3cccc(C(F)(F)F)c3)cc2s1)c1cscn1.
What is the InChIKey of N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is BHVKDSJJOHWUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S2/c24-23(25,26)14-4-1-3-13(9-14)16(5-2-8-31)20(32)28-15-6-7-17-19(10-15)35-22(29-17)30-21(33)18-11-34-12-27-18/h1,3-4,6-7,9-12,16,31H,2,5,8H2,(H,28,32)(H,29,30,33).
What are the key properties of N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 74222776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).