4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide

C22H22N4O2S — CID 100560997

IUPAC4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
SMILESCc1nccn1Cc1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1
InChIInChI=1S/C22H22N4O2S/c1-14(2)26-19-9-8-18(12-20(19)29-22(26)28)24-21(27)17-6-4-16(5-7-17)13-25-11-10-23-15(25)3/h4-12,14H,13H2,1-3H3,(H,24,27)
InChIKeyUQOURERDTPCRFK-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.45
Rot. Bonds5

About 4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide

4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 100560997) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

Compound Name4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
PubChem CID100560997
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
SMILESCc1nccn1Cc1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1
InChIInChI=1S/C22H22N4O2S/c1-14(2)26-19-9-8-18(12-20(19)29-22(26)28)24-21(27)17-6-4-16(5-7-17)13-25-11-10-23-15(25)3/h4-12,14H,13H2,1-3H3,(H,24,27)
InChIKeyUQOURERDTPCRFK-UHFFFAOYSA-N
XLogP4.45
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(imidazol-1-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100560722
N-(3,4-dimethylphenyl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43919290
N-(3-acetamidophenyl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43925818
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100549816
N-(4-bromo-3-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43924902
4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100559288
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43922204
4-[(2-methylimidazol-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43918417
4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100555607
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100552032
4-[ethylsulfonyl(methyl)amino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100553547
3-chloro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100560387

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?
The IUPAC name of 4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide (CID 100560997) is 4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide.
What is the SMILES notation for 4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?
The canonical SMILES for 4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide is Cc1nccn1Cc1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1.
What is the InChIKey of 4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?
The InChIKey is UQOURERDTPCRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14(2)26-19-9-8-18(12-20(19)29-22(26)28)24-21(27)17-6-4-16(5-7-17)13-25-11-10-23-15(25)3/h4-12,14H,13H2,1-3H3,(H,24,27).
What are the key properties of 4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?
4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 406.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylimidazol-1-yl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 100560997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).