3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid

C32H30BrF3N4O4S — CID 10122861

IUPAC3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3cc(C(F)(F)F)c(Br)cc3s2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H30BrF3N4O4S/c33-25-17-27-26(16-24(25)32(34,35)36)38-30(45-27)39-31(44)40(23-12-10-21(11-13-23)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)29(43)37-15-14-28(41)42/h6-13,16-17,20H,1-5,14-15,18H2,(H,37,43)(H,41,42)(H,38,39,44)
InChIKeyNUACETRCSHNHJQ-UHFFFAOYSA-N
MW703.58 g/mol
LogP8.57
Rot. Bonds9

About 3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 10122861) has the molecular formula C32H30BrF3N4O4S and a molecular weight of 703.58 g/mol. Its IUPAC name is 3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
PubChem CID10122861
Molecular FormulaC32H30BrF3N4O4S
Molecular Weight703.58 g/mol
Exact Mass702.11
IUPAC Name3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3cc(C(F)(F)F)c(Br)cc3s2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H30BrF3N4O4S/c33-25-17-27-26(16-24(25)32(34,35)36)38-30(45-27)39-31(44)40(23-12-10-21(11-13-23)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)29(43)37-15-14-28(41)42/h6-13,16-17,20H,1-5,14-15,18H2,(H,37,43)(H,41,42)(H,38,39,44)
InChIKeyNUACETRCSHNHJQ-UHFFFAOYSA-N
XLogP8.57
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.58
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 20637063
3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 18347014
(2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062686
4-[[4-tert-butyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 159159439
3-[[4-[[4-cyclohexyl-N-[(3-iodophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10232868
3-[[4-[[4-cyclohexyl-N-[(3-hydroxyphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142140685
3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10233312
3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 20637044
3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742359
4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 160573336
3-[[4-[3-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742356
4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550036

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid (CID 10122861) is 3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3cc(C(F)(F)F)c(Br)cc3s2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is NUACETRCSHNHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrF3N4O4S/c33-25-17-27-26(16-24(25)32(34,35)36)38-30(45-27)39-31(44)40(23-12-10-21(11-13-23)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)29(43)37-15-14-28(41)42/h6-13,16-17,20H,1-5,14-15,18H2,(H,37,43)(H,41,42)(H,38,39,44).
What are the key properties of 3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 703.58 g/mol, XLogP of 8.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10122861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).