2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide

C26H22F3N5O3S — CID 24863959

IUPAC2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCCNC(=O)Nc1nc2ccc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cc2s1
InChIInChI=1S/C26H22F3N5O3S/c1-3-30-24(37)34-25-33-19-10-8-16(12-21(19)38-25)23(36)32-20-13-18(9-7-14(20)2)31-22(35)15-5-4-6-17(11-15)26(27,28)29/h4-13H,3H2,1-2H3,(H,31,35)(H,32,36)(H2,30,33,34,37)
InChIKeyWNJWASPSJFRUSY-UHFFFAOYSA-N
MW541.56 g/mol
LogP6.27
Rot. Bonds6

About 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide

2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 24863959) has the molecular formula C26H22F3N5O3S and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID24863959
Molecular FormulaC26H22F3N5O3S
Molecular Weight541.56 g/mol
Exact Mass541.14
IUPAC Name2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCCNC(=O)Nc1nc2ccc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cc2s1
InChIInChI=1S/C26H22F3N5O3S/c1-3-30-24(37)34-25-33-19-10-8-16(12-21(19)38-25)23(36)32-20-13-18(9-7-14(20)2)31-22(35)15-5-4-6-17(11-15)26(27,28)29/h4-13H,3H2,1-2H3,(H,31,35)(H,32,36)(H2,30,33,34,37)
InChIKeyWNJWASPSJFRUSY-UHFFFAOYSA-N
XLogP6.27
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Benzamide, 4-amino-N-(benzothiazol-2-yl)-
CID 37560
2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 24864042
N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15952155
2-[(4-Aminobenzoyl)amino]-1,3-benzothiazole-6-carboxamide
CID 712274
2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 746903
N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]benzamide
CID 16310978
N-[6-(piperidin-1-ylcarbonyl)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 1160385
2-(cyclohexanecarboxamido)-N-(2-(naphthalen-2-ylmethylamino)ethyl)benzo[d]thiazole-6-carboxamide
CID 5274768
[6-(2,4,6-Trimethyl-phenylcarbamoyl)-benzothiazol-2-yl]-carbamic acid tert-butyl ester
CID 9953450
2-{3-[2-(1-Methyl-pyrrolidin-2-yl)-ethyl]-ureido}-benzothiazole-6-carboxylic acid (2-chloro-6-methyl-phenyl)-amide
CID 10073515
2-(3-Cyclopropyl-ureido)-benzothiazole-6-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
CID 22634103
2-(3-Cyclopropyl-ureido)-benzothiazole-6-carboxylic acid (2-chloro-6-methyl-phenyl)-amide
CID 22634116

Frequently Asked Questions

What is the IUPAC name of 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide (CID 24863959) is 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide is CCNC(=O)Nc1nc2ccc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cc2s1.
What is the InChIKey of 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is WNJWASPSJFRUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3S/c1-3-30-24(37)34-25-33-19-10-8-16(12-21(19)38-25)23(36)32-20-13-18(9-7-14(20)2)31-22(35)15-5-4-6-17(11-15)26(27,28)29/h4-13H,3H2,1-2H3,(H,31,35)(H,32,36)(H2,30,33,34,37).
What are the key properties of 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 541.56 g/mol, XLogP of 6.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 24863959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).