tert-butyl 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate

C21H28N2O3S — CID 58456118

IUPACtert-butyl 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate
SMILESCc1cc(N)cc(-c2cnc(C3(O)CCC(C(=O)OC(C)(C)C)CC3)s2)c1
InChIInChI=1S/C21H28N2O3S/c1-13-9-15(11-16(22)10-13)17-12-23-19(27-17)21(25)7-5-14(6-8-21)18(24)26-20(2,3)4/h9-12,14,25H,5-8,22H2,1-4H3
InChIKeySKZIUNDOYYNFOE-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate

tert-butyl 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 58456118) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID58456118
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Nametert-butyl 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate
SMILESCc1cc(N)cc(-c2cnc(C3(O)CCC(C(=O)OC(C)(C)C)CC3)s2)c1
InChIInChI=1S/C21H28N2O3S/c1-13-9-15(11-16(22)10-13)17-12-23-19(27-17)21(25)7-5-14(6-8-21)18(24)26-20(2,3)4/h9-12,14,25H,5-8,22H2,1-4H3
InChIKeySKZIUNDOYYNFOE-UHFFFAOYSA-N
XLogP4.42
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate (CID 58456118) is tert-butyl 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate is Cc1cc(N)cc(-c2cnc(C3(O)CCC(C(=O)OC(C)(C)C)CC3)s2)c1.
What is the InChIKey of tert-butyl 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is SKZIUNDOYYNFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-13-9-15(11-16(22)10-13)17-12-23-19(27-17)21(25)7-5-14(6-8-21)18(24)26-20(2,3)4/h9-12,14,25H,5-8,22H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate?
tert-butyl 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 58456118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).