N-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid

C31H26F3N3O4S — CID 70095251

IUPACN-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(C(NC(=O)c2ccccc2)C(=O)N2CC=C(c3ccc4ccccc4c3)S2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H25N3O2S.C2HF3O2/c30-19-20-10-12-22(13-11-20)27(31-28(33)23-7-2-1-3-8-23)29(34)32-17-16-26(35-32)25-15-14-21-6-4-5-9-24(21)18-25;3-2(4,5)1(6)7/h1-16,18,27H,17,19,30H2,(H,31,33);(H,6,7)
InChIKeyYHNGVYNPQGATRQ-UHFFFAOYSA-N
MW593.63 g/mol
LogP5.93
Rot. Bonds6

About N-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid

N-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 70095251) has the molecular formula C31H26F3N3O4S and a molecular weight of 593.63 g/mol. Its IUPAC name is N-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID70095251
Molecular FormulaC31H26F3N3O4S
Molecular Weight593.63 g/mol
Exact Mass593.16
IUPAC NameN-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(C(NC(=O)c2ccccc2)C(=O)N2CC=C(c3ccc4ccccc4c3)S2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H25N3O2S.C2HF3O2/c30-19-20-10-12-22(13-11-20)27(31-28(33)23-7-2-1-3-8-23)29(34)32-17-16-26(35-32)25-15-14-21-6-4-5-9-24(21)18-25;3-2(4,5)1(6)7/h1-16,18,27H,17,19,30H2,(H,31,33);(H,6,7)
InChIKeyYHNGVYNPQGATRQ-UHFFFAOYSA-N
XLogP5.93
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70095685
N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid
CID 70095229
N-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid
CID 70097145
6-[4-(aminomethyl)phenyl]naphthalene-2-carboxylic acid
CID 86081762
benzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate
CID 101463833
N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]benzamide
CID 58633293
N-(2-amino-1-naphthalen-2-ylethyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;hydrochloride
CID 120568008
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 70096877
2-benzamido-2-[4-(carboxymethyl)phenyl]acetic acid
CID 19741702
N-[2-(4-aminopiperidin-1-yl)-2-oxo-1-phenylethyl]benzamide
CID 119372896
3-(aminomethyl)-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide;hydrochloride
CID 119044825

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid (CID 70095251) is N-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid is NCc1ccc(C(NC(=O)c2ccccc2)C(=O)N2CC=C(c3ccc4ccccc4c3)S2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is YHNGVYNPQGATRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2S.C2HF3O2/c30-19-20-10-12-22(13-11-20)27(31-28(33)23-7-2-1-3-8-23)29(34)32-17-16-26(35-32)25-15-14-21-6-4-5-9-24(21)18-25;3-2(4,5)1(6)7/h1-16,18,27H,17,19,30H2,(H,31,33);(H,6,7).
What are the key properties of N-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid?
N-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 593.63 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(aminomethyl)phenyl]-2-(5-naphthalen-2-yl-3H-1,2-thiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70095251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).