acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide

C24H27F2N5O4S — CID 22731076

IUPACacetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
SMILESCC(=O)O.CNC(C)(C)CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C22H23F2N5O2S.C2H4O2/c1-22(2,26-3)11-27-20(31)12-7-9-13(10-8-12)28-21-29-19(25)18(32-21)17(30)16-14(23)5-4-6-15(16)24;1-2(3)4/h4-10,26H,11,25H2,1-3H3,(H,27,31)(H,28,29);1H3,(H,3,4)
InChIKeyZHRDAXGMUGBGIN-UHFFFAOYSA-N
MW519.57 g/mol
LogP3.80
Rot. Bonds8

About acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide

acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide (PubChem CID 22731076) has the molecular formula C24H27F2N5O4S and a molecular weight of 519.57 g/mol. Its IUPAC name is acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide.

Molecular Properties

Compound Nameacetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
PubChem CID22731076
Molecular FormulaC24H27F2N5O4S
Molecular Weight519.57 g/mol
Exact Mass519.18
IUPAC Nameacetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
SMILESCC(=O)O.CNC(C)(C)CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C22H23F2N5O2S.C2H4O2/c1-22(2,26-3)11-27-20(31)12-7-9-13(10-8-12)28-21-29-19(25)18(32-21)17(30)16-14(23)5-4-6-15(16)24;1-2(3)4/h4-10,26H,11,25H2,1-3H3,(H,27,31)(H,28,29);1H3,(H,3,4)
InChIKeyZHRDAXGMUGBGIN-UHFFFAOYSA-N
XLogP3.80
TPSA146.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide?
The IUPAC name of acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide (CID 22731076) is acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide.
What is the SMILES notation for acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide?
The canonical SMILES for acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide is CC(=O)O.CNC(C)(C)CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1.
What is the InChIKey of acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide?
The InChIKey is ZHRDAXGMUGBGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2S.C2H4O2/c1-22(2,26-3)11-27-20(31)12-7-9-13(10-8-12)28-21-29-19(25)18(32-21)17(30)16-14(23)5-4-6-15(16)24;1-2(3)4/h4-10,26H,11,25H2,1-3H3,(H,27,31)(H,28,29);1H3,(H,3,4).
What are the key properties of acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide?
acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide has a molecular weight of 519.57 g/mol, XLogP of 3.80, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide is sourced from PubChem (CID 22731076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).