4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid

C20H26N2O3S — CID 90105120

IUPAC4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C(O)(c1ncc(-c2cccc(N)c2)s1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H26N2O3S/c1-12(2)20(25,15-8-6-13(7-9-15)18(23)24)19-22-11-17(26-19)14-4-3-5-16(21)10-14/h3-5,10-13,15,25H,6-9,21H2,1-2H3,(H,23,24)
InChIKeyQPVYYUZXRPNUJB-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.13
Rot. Bonds5

About 4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid

4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid (PubChem CID 90105120) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid
PubChem CID90105120
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C(O)(c1ncc(-c2cccc(N)c2)s1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H26N2O3S/c1-12(2)20(25,15-8-6-13(7-9-15)18(23)24)19-22-11-17(26-19)14-4-3-5-16(21)10-14/h3-5,10-13,15,25H,6-9,21H2,1-2H3,(H,23,24)
InChIKeyQPVYYUZXRPNUJB-UHFFFAOYSA-N
XLogP4.13
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid (CID 90105120) is 4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid is CC(C)C(O)(c1ncc(-c2cccc(N)c2)s1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid?
The InChIKey is QPVYYUZXRPNUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-12(2)20(25,15-8-6-13(7-9-15)18(23)24)19-22-11-17(26-19)14-4-3-5-16(21)10-14/h3-5,10-13,15,25H,6-9,21H2,1-2H3,(H,23,24).
What are the key properties of 4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid?
4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid has a molecular weight of 374.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(3-aminophenyl)-1,3-thiazol-2-yl]-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90105120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).