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

C24H24F2N6O3S — CID 87064046

IUPAC4-amino-N-[2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-2-oxoethyl]benzamide
SMILESNc1ccc(C(=O)NCC(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cc1
InChIInChI=1S/C24H24F2N6O3S/c25-16-2-1-3-17(26)19(16)20(34)21-22(28)31-24(36-21)30-15-8-10-32(11-9-15)18(33)12-29-23(35)13-4-6-14(27)7-5-13/h1-7,15H,8-12,27-28H2,(H,29,35)(H,30,31)
InChIKeyVZTKTOKASVGDFZ-UHFFFAOYSA-N
MW514.56 g/mol
LogP2.65
Rot. Bonds7

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

4-amino-N-[2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 87064046) has the molecular formula C24H24F2N6O3S and a molecular weight of 514.56 g/mol. Its IUPAC name is 4-amino-N-[2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-2-oxoethyl]benzamide
PubChem CID87064046
Molecular FormulaC24H24F2N6O3S
Molecular Weight514.56 g/mol
Exact Mass514.16
IUPAC Name4-amino-N-[2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-2-oxoethyl]benzamide
SMILESNc1ccc(C(=O)NCC(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cc1
InChIInChI=1S/C24H24F2N6O3S/c25-16-2-1-3-17(26)19(16)20(34)21-22(28)31-24(36-21)30-15-8-10-32(11-9-15)18(33)12-29-23(35)13-4-6-14(27)7-5-13/h1-7,15H,8-12,27-28H2,(H,29,35)(H,30,31)
InChIKeyVZTKTOKASVGDFZ-UHFFFAOYSA-N
XLogP2.65
TPSA143.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-amino-N-[2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-2-oxoethyl]benzamide (CID 87064046) is 4-amino-N-[2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-amino-N-[2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-amino-N-[2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-2-oxoethyl]benzamide is Nc1ccc(C(=O)NCC(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cc1.
What is the InChIKey of 4-amino-N-[2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is VZTKTOKASVGDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3S/c25-16-2-1-3-17(26)19(16)20(34)21-22(28)31-24(36-21)30-15-8-10-32(11-9-15)18(33)12-29-23(35)13-4-6-14(27)7-5-13/h1-7,15H,8-12,27-28H2,(H,29,35)(H,30,31).
What are the key properties of 4-amino-N-[2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-2-oxoethyl]benzamide?
4-amino-N-[2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 514.56 g/mol, XLogP of 2.65, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 87064046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).