tert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate

C21H28N2O2S — CID 66613473

IUPACtert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(c2ncc(-c3ccc(N)cc3)s2)CC1
InChIInChI=1S/C21H28N2O2S/c1-21(2,3)25-19(24)12-14-4-6-16(7-5-14)20-23-13-18(26-20)15-8-10-17(22)11-9-15/h8-11,13-14,16H,4-7,12,22H2,1-3H3
InChIKeyAMLAPULZWQBDRC-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.40
Rot. Bonds4

About tert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate

tert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate (PubChem CID 66613473) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate
PubChem CID66613473
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Nametert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(c2ncc(-c3ccc(N)cc3)s2)CC1
InChIInChI=1S/C21H28N2O2S/c1-21(2,3)25-19(24)12-14-4-6-16(7-5-14)20-23-13-18(26-20)15-8-10-17(22)11-9-15/h8-11,13-14,16H,4-7,12,22H2,1-3H3
InChIKeyAMLAPULZWQBDRC-UHFFFAOYSA-N
XLogP5.40
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
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 tert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate (CID 66613473) is tert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate is CC(C)(C)OC(=O)CC1CCC(c2ncc(-c3ccc(N)cc3)s2)CC1.
What is the InChIKey of tert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate?
The InChIKey is AMLAPULZWQBDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-21(2,3)25-19(24)12-14-4-6-16(7-5-14)20-23-13-18(26-20)15-8-10-17(22)11-9-15/h8-11,13-14,16H,4-7,12,22H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate?
tert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate has a molecular weight of 372.53 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate is sourced from PubChem (CID 66613473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).