N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide

C32H26F3N5O3S — CID 89230692

IUPACN-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(NC(=O)NCCc3ccccc3)sc2c1
InChIInChI=1S/C32H26F3N5O3S/c1-19-10-11-21(28(41)37-24-9-5-8-23(18-24)32(33,34)35)16-26(19)38-29(42)22-12-13-25-27(17-22)44-31(39-25)40-30(43)36-15-14-20-6-3-2-4-7-20/h2-13,16-18H,14-15H2,1H3,(H,37,41)(H,38,42)(H2,36,39,40,43)
InChIKeyUWCKMPGIACUENR-UHFFFAOYSA-N
MW617.65 g/mol
LogP7.49
Rot. Bonds8

About N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide

N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 89230692) has the molecular formula C32H26F3N5O3S and a molecular weight of 617.65 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID89230692
Molecular FormulaC32H26F3N5O3S
Molecular Weight617.65 g/mol
Exact Mass617.17
IUPAC NameN-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(NC(=O)NCCc3ccccc3)sc2c1
InChIInChI=1S/C32H26F3N5O3S/c1-19-10-11-21(28(41)37-24-9-5-8-23(18-24)32(33,34)35)16-26(19)38-29(42)22-12-13-25-27(17-22)44-31(39-25)40-30(43)36-15-14-20-6-3-2-4-7-20/h2-13,16-18H,14-15H2,1H3,(H,37,41)(H,38,42)(H2,36,39,40,43)
InChIKeyUWCKMPGIACUENR-UHFFFAOYSA-N
XLogP7.49
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151133
2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 89230533
2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151331
N-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634170
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
4-methyl-3-[[2-(pyridin-3-ylmethoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 166200827
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 3386091
N-(2-propyl-1,3-benzothiazol-6-yl)-3-(trifluoromethyl)benzamide
CID 30152590
methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080666
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
N-(7-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 89461424
2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117092751

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide (CID 89230692) is N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(NC(=O)NCCc3ccccc3)sc2c1.
What is the InChIKey of N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is UWCKMPGIACUENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N5O3S/c1-19-10-11-21(28(41)37-24-9-5-8-23(18-24)32(33,34)35)16-26(19)38-29(42)22-12-13-25-27(17-22)44-31(39-25)40-30(43)36-15-14-20-6-3-2-4-7-20/h2-13,16-18H,14-15H2,1H3,(H,37,41)(H,38,42)(H2,36,39,40,43).
What are the key properties of N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 617.65 g/mol, XLogP of 7.49, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 89230692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).