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

C26H19F2N5O2S — CID 10300783

IUPAC4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[4-(cyanomethyl)phenyl]methyl]benzamide
SMILESN#CCc1ccc(CNC(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)cc1
InChIInChI=1S/C26H19F2N5O2S/c27-19-2-1-3-20(28)21(19)22(34)23-24(30)33-26(36-23)32-18-10-8-17(9-11-18)25(35)31-14-16-6-4-15(5-7-16)12-13-29/h1-11H,12,14,30H2,(H,31,35)(H,32,33)
InChIKeyDLAOBBBHKICQPR-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.97
Rot. Bonds8

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

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[4-(cyanomethyl)phenyl]methyl]benzamide (PubChem CID 10300783) has the molecular formula C26H19F2N5O2S and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[4-(cyanomethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[4-(cyanomethyl)phenyl]methyl]benzamide
PubChem CID10300783
Molecular FormulaC26H19F2N5O2S
Molecular Weight503.53 g/mol
Exact Mass503.12
IUPAC Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[4-(cyanomethyl)phenyl]methyl]benzamide
SMILESN#CCc1ccc(CNC(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)cc1
InChIInChI=1S/C26H19F2N5O2S/c27-19-2-1-3-20(28)21(19)22(34)23-24(30)33-26(36-23)32-18-10-8-17(9-11-18)25(35)31-14-16-6-4-15(5-7-16)12-13-29/h1-11H,12,14,30H2,(H,31,35)(H,32,33)
InChIKeyDLAOBBBHKICQPR-UHFFFAOYSA-N
XLogP4.97
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide
CID 21307277
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-(2-pyrrolidin-1-ylethyl)benzamide
CID 10140140
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide
CID 10301578
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-benzyl-N-methylbenzamide
CID 10116565
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]benzenesulfonamide
CID 10001591
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]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 10226308
[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 10183809
tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate
CID 20590577

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[4-(cyanomethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[4-(cyanomethyl)phenyl]methyl]benzamide (CID 10300783) is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[4-(cyanomethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[4-(cyanomethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[4-(cyanomethyl)phenyl]methyl]benzamide is N#CCc1ccc(CNC(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)cc1.
What is the InChIKey of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[4-(cyanomethyl)phenyl]methyl]benzamide?
The InChIKey is DLAOBBBHKICQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O2S/c27-19-2-1-3-20(28)21(19)22(34)23-24(30)33-26(36-23)32-18-10-8-17(9-11-18)25(35)31-14-16-6-4-15(5-7-16)12-13-29/h1-11H,12,14,30H2,(H,31,35)(H,32,33).
What are the key properties of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[4-(cyanomethyl)phenyl]methyl]benzamide?
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[4-(cyanomethyl)phenyl]methyl]benzamide has a molecular weight of 503.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-[[4-(cyanomethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 10300783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).