N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide

C15H13F3N4OS — CID 42784656

IUPACN-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide
SMILESCn1ccnc1CN(CC(F)(F)F)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C15H13F3N4OS/c1-21-5-4-19-13(21)7-22(8-15(16,17)18)14(23)10-2-3-11-12(6-10)24-9-20-11/h2-6,9H,7-8H2,1H3
InChIKeyQKWRBEOMPQMCPU-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.23
Rot. Bonds4

About N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide

N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 42784656) has the molecular formula C15H13F3N4OS and a molecular weight of 354.36 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide
PubChem CID42784656
Molecular FormulaC15H13F3N4OS
Molecular Weight354.36 g/mol
Exact Mass354.08
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide
SMILESCn1ccnc1CN(CC(F)(F)F)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C15H13F3N4OS/c1-21-5-4-19-13(21)7-22(8-15(16,17)18)14(23)10-2-3-11-12(6-10)24-9-20-11/h2-6,9H,7-8H2,1H3
InChIKeyQKWRBEOMPQMCPU-UHFFFAOYSA-N
XLogP3.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-1,3-benzothiazole-6-carboxamide
CID 60635901
N-ethyl-N-(2-hydroxyethyl)-1,3-benzothiazole-6-carboxamide
CID 60653832
N-[(1-methylimidazol-2-yl)methyl]-N-(2-methylpropyl)quinoline-6-carboxamide
CID 42793535
2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid
CID 61013428
ethyl 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetate
CID 61012902
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 146085025
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
N-[(1,5-dimethylpyrazol-3-yl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide
CID 42791875
N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42782261
2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid
CID 60832571
N-(2-ethyl-2-hydroxybutyl)-1,3-benzothiazole-6-carboxamide
CID 65112231
N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 31145157

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide (CID 42784656) is N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide is Cn1ccnc1CN(CC(F)(F)F)C(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is QKWRBEOMPQMCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4OS/c1-21-5-4-19-13(21)7-22(8-15(16,17)18)14(23)10-2-3-11-12(6-10)24-9-20-11/h2-6,9H,7-8H2,1H3.
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide?
N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 354.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 42784656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).