N-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid

C36H35F3N4O4S — CID 70097145

IUPACN-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(C(NC(=O)CC2CCCCC2)C(=O)c2nc3ccc(Nc4ccc5ccccc5c4)cc3s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H34N4O2S.C2HF3O2/c35-21-23-10-12-25(13-11-23)32(38-31(39)18-22-6-2-1-3-7-22)33(40)34-37-29-17-16-28(20-30(29)41-34)36-27-15-14-24-8-4-5-9-26(24)19-27;3-2(4,5)1(6)7/h4-5,8-17,19-20,22,32,36H,1-3,6-7,18,21,35H2,(H,38,39);(H,6,7)
InChIKeyZEIVIXVUIZJUSZ-UHFFFAOYSA-N
MW676.76 g/mol
LogP8.30
Rot. Bonds9

About N-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid

N-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 70097145) has the molecular formula C36H35F3N4O4S and a molecular weight of 676.76 g/mol. Its IUPAC name is N-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid
PubChem CID70097145
Molecular FormulaC36H35F3N4O4S
Molecular Weight676.76 g/mol
Exact Mass676.23
IUPAC NameN-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(C(NC(=O)CC2CCCCC2)C(=O)c2nc3ccc(Nc4ccc5ccccc5c4)cc3s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H34N4O2S.C2HF3O2/c35-21-23-10-12-25(13-11-23)32(38-31(39)18-22-6-2-1-3-7-22)33(40)34-37-29-17-16-28(20-30(29)41-34)36-27-15-14-24-8-4-5-9-26(24)19-27;3-2(4,5)1(6)7/h4-5,8-17,19-20,22,32,36H,1-3,6-7,18,21,35H2,(H,38,39);(H,6,7)
InChIKeyZEIVIXVUIZJUSZ-UHFFFAOYSA-N
XLogP8.30
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 58.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid is NCc1ccc(C(NC(=O)CC2CCCCC2)C(=O)c2nc3ccc(Nc4ccc5ccccc5c4)cc3s2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZEIVIXVUIZJUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2S.C2HF3O2/c35-21-23-10-12-25(13-11-23)32(38-31(39)18-22-6-2-1-3-7-22)33(40)34-37-29-17-16-28(20-30(29)41-34)36-27-15-14-24-8-4-5-9-26(24)19-27;3-2(4,5)1(6)7/h4-5,8-17,19-20,22,32,36H,1-3,6-7,18,21,35H2,(H,38,39);(H,6,7).
What are the key properties of N-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
N-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 676.76 g/mol, XLogP of 8.30, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(aminomethyl)phenyl]-2-[6-(naphthalen-2-ylamino)-1,3-benzothiazol-2-yl]-2-oxoethyl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70097145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).