2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide

C28H21F3N6O3S — CID 25151331

IUPAC2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCOc1cc(Nc2nc3ccc(C(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)cc3s2)ncn1
InChIInChI=1S/C28H21F3N6O3S/c1-15-6-8-19(34-25(38)16-4-3-5-18(10-16)28(29,30)31)12-21(15)35-26(39)17-7-9-20-22(11-17)41-27(36-20)37-23-13-24(40-2)33-14-32-23/h3-14H,1-2H3,(H,34,38)(H,35,39)(H,32,33,36,37)
InChIKeyFWKXVOWOQPWISE-UHFFFAOYSA-N
MW578.58 g/mol
LogP6.67
Rot. Bonds7

About 2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide

2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 25151331) has the molecular formula C28H21F3N6O3S and a molecular weight of 578.58 g/mol. Its IUPAC name is 2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID25151331
Molecular FormulaC28H21F3N6O3S
Molecular Weight578.58 g/mol
Exact Mass578.13
IUPAC Name2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCOc1cc(Nc2nc3ccc(C(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)cc3s2)ncn1
InChIInChI=1S/C28H21F3N6O3S/c1-15-6-8-19(34-25(38)16-4-3-5-18(10-16)28(29,30)31)12-21(15)35-26(39)17-7-9-20-22(11-17)41-27(36-20)37-23-13-24(40-2)33-14-32-23/h3-14H,1-2H3,(H,34,38)(H,35,39)(H,32,33,36,37)
InChIKeyFWKXVOWOQPWISE-UHFFFAOYSA-N
XLogP6.67
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 89230533
2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151133
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
CID 89230692
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 11569554
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53346071
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24742866
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 42474443
2-(pyridin-2-ylamino)-N-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 117093154
N-(2-propyl-1,3-benzothiazol-6-yl)-3-(trifluoromethyl)benzamide
CID 30152590
3-methoxy-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 26693829
N-(7-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 89461424

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide (CID 25151331) is 2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide is COc1cc(Nc2nc3ccc(C(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)cc3s2)ncn1.
What is the InChIKey of 2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is FWKXVOWOQPWISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O3S/c1-15-6-8-19(34-25(38)16-4-3-5-18(10-16)28(29,30)31)12-21(15)35-26(39)17-7-9-20-22(11-17)41-27(36-20)37-23-13-24(40-2)33-14-32-23/h3-14H,1-2H3,(H,34,38)(H,35,39)(H,32,33,36,37).
What are the key properties of 2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 578.58 g/mol, XLogP of 6.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 25151331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).