N-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)

C33H28F6N6O7S2 — CID 155545973

IUPACN-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESNc1nc(-c2ccc(C(=O)NCCNC(=O)c3ccc(COc4ccccc4-c4csc(N)n4)cc3)cc2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H26N6O3S2.2C2HF3O2/c30-28-34-23(16-39-28)19-9-11-21(12-10-19)27(37)33-14-13-32-26(36)20-7-5-18(6-8-20)15-38-25-4-2-1-3-22(25)24-17-40-29(31)35-24;2*3-2(4,5)1(6)7/h1-12,16-17H,13-15H2,(H2,30,34)(H2,31,35)(H,32,36)(H,33,37);2*(H,6,7)
InChIKeyXWPCVJBOZWPBRP-UHFFFAOYSA-N
MW798.74 g/mol
LogP6.10
Rot. Bonds10

About N-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155545973) has the molecular formula C33H28F6N6O7S2 and a molecular weight of 798.74 g/mol. Its IUPAC name is N-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155545973
Molecular FormulaC33H28F6N6O7S2
Molecular Weight798.74 g/mol
Exact Mass798.14
IUPAC NameN-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESNc1nc(-c2ccc(C(=O)NCCNC(=O)c3ccc(COc4ccccc4-c4csc(N)n4)cc3)cc2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H26N6O3S2.2C2HF3O2/c30-28-34-23(16-39-28)19-9-11-21(12-10-19)27(37)33-14-13-32-26(36)20-7-5-18(6-8-20)15-38-25-4-2-1-3-22(25)24-17-40-29(31)35-24;2*3-2(4,5)1(6)7/h1-12,16-17H,13-15H2,(H2,30,34)(H2,31,35)(H,32,36)(H,33,37);2*(H,6,7)
InChIKeyXWPCVJBOZWPBRP-UHFFFAOYSA-N
XLogP6.10
TPSA219.85 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500798.74
LogP ≤ 56.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 155545973) is N-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) is Nc1nc(-c2ccc(C(=O)NCCNC(=O)c3ccc(COc4ccccc4-c4csc(N)n4)cc3)cc2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XWPCVJBOZWPBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3S2.2C2HF3O2/c30-28-34-23(16-39-28)19-9-11-21(12-10-19)27(37)33-14-13-32-26(36)20-7-5-18(6-8-20)15-38-25-4-2-1-3-22(25)24-17-40-29(31)35-24;2*3-2(4,5)1(6)7/h1-12,16-17H,13-15H2,(H2,30,34)(H2,31,35)(H,32,36)(H,33,37);2*(H,6,7).
What are the key properties of N-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 798.74 g/mol, XLogP of 6.10, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(2-amino-1,3-thiazol-4-yl)benzoyl]amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155545973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).