N-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide

C20H15F3N4O2S2 — CID 159207808

IUPACN-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2c(C)nsc2Cc2nc3c(C(F)(F)F)cccc3s2)cn1
InChIInChI=1S/C20H15F3N4O2S2/c1-10-17(19(28)25-11-6-7-15(29-2)24-9-11)14(31-27-10)8-16-26-18-12(20(21,22)23)4-3-5-13(18)30-16/h3-7,9H,8H2,1-2H3,(H,25,28)
InChIKeyKQCHWNCVGRVJDX-UHFFFAOYSA-N
MW464.49 g/mol
LogP5.33
Rot. Bonds5

About N-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide

N-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide (PubChem CID 159207808) has the molecular formula C20H15F3N4O2S2 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide
PubChem CID159207808
Molecular FormulaC20H15F3N4O2S2
Molecular Weight464.49 g/mol
Exact Mass464.06
IUPAC NameN-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2c(C)nsc2Cc2nc3c(C(F)(F)F)cccc3s2)cn1
InChIInChI=1S/C20H15F3N4O2S2/c1-10-17(19(28)25-11-6-7-15(29-2)24-9-11)14(31-27-10)8-16-26-18-12(20(21,22)23)4-3-5-13(18)30-16/h3-7,9H,8H2,1-2H3,(H,25,28)
InChIKeyKQCHWNCVGRVJDX-UHFFFAOYSA-N
XLogP5.33
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide
CID 159050631
N-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide
CID 159471821
5-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 90317472
4-methyl-2-phenyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-5-carboxamide
CID 46470345
3-methyl-N-[6-[2-(oxan-2-yloxy)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide
CID 158374172
N-[6-[(3R,4S)-1-(2,2-difluoroethyl)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide
CID 159780562
3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
CID 144895064
N-(6-methoxy-3-pyridinyl)-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 71703668
5-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402675
N-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
CID 118285134
4-methoxy-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 121028845
N-(6-methoxy-3-pyridinyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 40708409

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide?
The IUPAC name of N-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide (CID 159207808) is N-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide is COc1ccc(NC(=O)c2c(C)nsc2Cc2nc3c(C(F)(F)F)cccc3s2)cn1.
What is the InChIKey of N-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide?
The InChIKey is KQCHWNCVGRVJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S2/c1-10-17(19(28)25-11-6-7-15(29-2)24-9-11)14(31-27-10)8-16-26-18-12(20(21,22)23)4-3-5-13(18)30-16/h3-7,9H,8H2,1-2H3,(H,25,28).
What are the key properties of N-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide?
N-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-3-pyridinyl)-3-methyl-5-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 159207808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).