2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide

C24H18F3N5OS — CID 117093012

IUPAC2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESCn1c(Nc2nc3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3s2)nc2ccccc21
InChIInChI=1S/C24H18F3N5OS/c1-32-19-8-3-2-7-17(19)29-22(32)31-23-30-18-10-9-15(12-20(18)34-23)21(33)28-13-14-5-4-6-16(11-14)24(25,26)27/h2-12H,13H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyICXPJMZWESNHSQ-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.88
Rot. Bonds5

About 2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide

2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 117093012) has the molecular formula C24H18F3N5OS and a molecular weight of 481.50 g/mol. Its IUPAC name is 2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID117093012
Molecular FormulaC24H18F3N5OS
Molecular Weight481.50 g/mol
Exact Mass481.12
IUPAC Name2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESCn1c(Nc2nc3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3s2)nc2ccccc21
InChIInChI=1S/C24H18F3N5OS/c1-32-19-8-3-2-7-17(19)29-22(32)31-23-30-18-10-9-15(12-20(18)34-23)21(33)28-13-14-5-4-6-16(11-14)24(25,26)27/h2-12H,13H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyICXPJMZWESNHSQ-UHFFFAOYSA-N
XLogP5.88
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide (CID 117093012) is 2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide is Cn1c(Nc2nc3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3s2)nc2ccccc21.
What is the InChIKey of 2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is ICXPJMZWESNHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5OS/c1-32-19-8-3-2-7-17(19)29-22(32)31-23-30-18-10-9-15(12-20(18)34-23)21(33)28-13-14-5-4-6-16(11-14)24(25,26)27/h2-12H,13H2,1H3,(H,28,33)(H,29,30,31).
What are the key properties of 2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117093012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).