4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide

C22H18F2N6O2S — CID 21307277

IUPAC4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide
SMILESCn1cnc(CNC(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)c1
InChIInChI=1S/C22H18F2N6O2S/c1-30-10-14(27-11-30)9-26-21(32)12-5-7-13(8-6-12)28-22-29-20(25)19(33-22)18(31)17-15(23)3-2-4-16(17)24/h2-8,10-11H,9,25H2,1H3,(H,26,32)(H,28,29)
InChIKeyWCVFEEZTVHVMNP-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.64
Rot. Bonds7

About 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide (PubChem CID 21307277) has the molecular formula C22H18F2N6O2S and a molecular weight of 468.49 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide
PubChem CID21307277
Molecular FormulaC22H18F2N6O2S
Molecular Weight468.49 g/mol
Exact Mass468.12
IUPAC Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide
SMILESCn1cnc(CNC(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)c1
InChIInChI=1S/C22H18F2N6O2S/c1-30-10-14(27-11-30)9-26-21(32)12-5-7-13(8-6-12)28-22-29-20(25)19(33-22)18(31)17-15(23)3-2-4-16(17)24/h2-8,10-11H,9,25H2,1H3,(H,26,32)(H,28,29)
InChIKeyWCVFEEZTVHVMNP-UHFFFAOYSA-N
XLogP3.64
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 10140140
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
CID 21307285
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[4-(cyanomethyl)phenyl]methyl]benzamide
CID 10300783
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide
CID 21307236
acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
CID 22731076
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide
CID 10301578
[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 10226308
N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide
CID 10300559
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 10116986
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide
CID 59120828
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[1-(azetidin-3-yl)ethyl]benzamide
CID 22731045
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-benzyl-N-methylbenzamide
CID 10116565

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide?
The IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide (CID 21307277) is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide.
What is the SMILES notation for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide?
The canonical SMILES for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide is Cn1cnc(CNC(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)c1.
What is the InChIKey of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide?
The InChIKey is WCVFEEZTVHVMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O2S/c1-30-10-14(27-11-30)9-26-21(32)12-5-7-13(8-6-12)28-22-29-20(25)19(33-22)18(31)17-15(23)3-2-4-16(17)24/h2-8,10-11H,9,25H2,1H3,(H,26,32)(H,28,29).
What are the key properties of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide?
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide has a molecular weight of 468.49 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide is sourced from PubChem (CID 21307277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).