4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid

C17H19BrN2O2S — CID 120509681

IUPAC4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cnc(-c3ccc(Br)cc3)s2)CC1
InChIInChI=1S/C17H19BrN2O2S/c18-13-5-1-11(2-6-13)16-20-10-15(23-16)9-19-14-7-3-12(4-8-14)17(21)22/h1-2,5-6,10,12,14,19H,3-4,7-9H2,(H,21,22)
InChIKeyBFLLRGVXHDNXQP-UHFFFAOYSA-N
MW395.32 g/mol
LogP4.31
Rot. Bonds5

About 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid

4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509681) has the molecular formula C17H19BrN2O2S and a molecular weight of 395.32 g/mol. Its IUPAC name is 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509681
Molecular FormulaC17H19BrN2O2S
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cnc(-c3ccc(Br)cc3)s2)CC1
InChIInChI=1S/C17H19BrN2O2S/c18-13-5-1-11(2-6-13)16-20-10-15(23-16)9-19-14-7-3-12(4-8-14)17(21)22/h1-2,5-6,10,12,14,19H,3-4,7-9H2,(H,21,22)
InChIKeyBFLLRGVXHDNXQP-UHFFFAOYSA-N
XLogP4.31
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]cyclopentanamine
CID 82422546
N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]cyclopentanamine
CID 82422667
4-[(5-bromo-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 118092598
3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid
CID 122037367
N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 61282341
2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid
CID 120510162
4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509710
bis[2-(4-bromophenyl)-1,3-thiazol-5-yl]methanone
CID 150749355
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
4-[(5-ethylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid
CID 65055158
4-[(4-cyclopropylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 79977776
4-[(4-iodophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65478258

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid (CID 120509681) is 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2cnc(-c3ccc(Br)cc3)s2)CC1.
What is the InChIKey of 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is BFLLRGVXHDNXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S/c18-13-5-1-11(2-6-13)16-20-10-15(23-16)9-19-14-7-3-12(4-8-14)17(21)22/h1-2,5-6,10,12,14,19H,3-4,7-9H2,(H,21,22).
What are the key properties of 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid?
4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 395.32 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).