4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

C36H35F3N8O2S2 — CID 91758307

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1.Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C28H30N6OS.C8H5F3N2OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34;9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32);1-3H,(H2,12,13)
InChIKeyXCILQASJMKHYIG-UHFFFAOYSA-N
MW732.86 g/mol
LogP8.03
Rot. Bonds8

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (PubChem CID 91758307) has the molecular formula C36H35F3N8O2S2 and a molecular weight of 732.86 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
PubChem CID91758307
Molecular FormulaC36H35F3N8O2S2
Molecular Weight732.86 g/mol
Exact Mass732.23
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1.Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C28H30N6OS.C8H5F3N2OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34;9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32);1-3H,(H2,12,13)
InChIKeyXCILQASJMKHYIG-UHFFFAOYSA-N
XLogP8.03
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.86
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine 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

4-[[2-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 142736778
N-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 127046490
US10251893, Cpd 28
CID 46927728
Benzo[d]thiazol-6-yl(4-(6-methoxybenzo[d]thiazol-2-yl)piperazin-1-yl)methanone
CID 7539007
N-(6-methoxybenzo[d]thiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 18582093
N-(2-(dimethylamino)ethyl)-N-(6-(trifluoromethoxy)benzo[d]thiazol-2-yl)-1H-indole-3-carboxamide hydrochloride
CID 71782913
N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1H-indole-3-carboxamide
CID 71782914
4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 10415938
4-Fluoro-N-[4-methoxy-7-(methyl-pyridin-2-ylmethyl-amino)-benzothiazol-2-yl]-benzamide
CID 22736983
N-methyl-4-[[2-[2-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 57725605
1-[1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butane-1,4-dione
CID 58397579
4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
CID 58829366

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (CID 91758307) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1.Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The InChIKey is XCILQASJMKHYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS.C8H5F3N2OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34;9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32);1-3H,(H2,12,13).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine has a molecular weight of 732.86 g/mol, XLogP of 8.03, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 91758307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).