2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid

C24H23F2N5O4S — CID 22731048

IUPAC2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid
SMILESNc1nc(Nc2ccc(C(=O)NCC3CCCCN3C(=O)O)cc2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C24H23F2N5O4S/c25-16-5-3-6-17(26)18(16)19(32)20-21(27)30-23(36-20)29-14-9-7-13(8-10-14)22(33)28-12-15-4-1-2-11-31(15)24(34)35/h3,5-10,15H,1-2,4,11-12,27H2,(H,28,33)(H,29,30)(H,34,35)
InChIKeyCIYZPAWPYMKTRD-UHFFFAOYSA-N
MW515.54 g/mol
LogP4.24
Rot. Bonds7

About 2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid

2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 22731048) has the molecular formula C24H23F2N5O4S and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid
PubChem CID22731048
Molecular FormulaC24H23F2N5O4S
Molecular Weight515.54 g/mol
Exact Mass515.14
IUPAC Name2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid
SMILESNc1nc(Nc2ccc(C(=O)NCC3CCCCN3C(=O)O)cc2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C24H23F2N5O4S/c25-16-5-3-6-17(26)18(16)19(32)20-21(27)30-23(36-20)29-14-9-7-13(8-10-14)22(33)28-12-15-4-1-2-11-31(15)24(34)35/h3,5-10,15H,1-2,4,11-12,27H2,(H,28,33)(H,29,30)(H,34,35)
InChIKeyCIYZPAWPYMKTRD-UHFFFAOYSA-N
XLogP4.24
TPSA137.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

(4-Amino-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)thiazol-5-yl)(2,6-difluorophenyl)methanone
CID 9867295
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone
CID 18521917
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone
CID 142730834
(4-Amino-2-(4-(dimethylamino)phenylamino)thiazol-5-yl)(3-fluorophenyl)methanone
CID 54585239
[4-[[4-Amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 168269277
3-(4-acetylphenyl)-2-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-4(3H)-quinazolinone
CID 11842432
N-[3-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]prop-2-enamide
CID 145950546
[4-Amino-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-phenylmethanone
CID 71662064
1-[4-(4-Acetylphenyl)piperazin-1-yl]-2-{2-[(4-fluorophenyl)amino]-1,3-thiazol-4-yl}ethan-1-one
CID 27377898
[4-Amino-2-(3-fluorophenylamino)thiazol-5-yl](4-fluorophenyl)methanone
CID 1506170
[4-Amino-2-(4-fluoroanilino)-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
CID 1400877
US11964953, Example 263
CID 166792520

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid (CID 22731048) is 2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid is Nc1nc(Nc2ccc(C(=O)NCC3CCCCN3C(=O)O)cc2)sc1C(=O)c1c(F)cccc1F.
What is the InChIKey of 2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is CIYZPAWPYMKTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O4S/c25-16-5-3-6-17(26)18(16)19(32)20-21(27)30-23(36-20)29-14-9-7-13(8-10-14)22(33)28-12-15-4-1-2-11-31(15)24(34)35/h3,5-10,15H,1-2,4,11-12,27H2,(H,28,33)(H,29,30)(H,34,35).
What are the key properties of 2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid?
2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 515.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22731048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).