1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate

C22H25ClN2O2S — CID 168581447

IUPAC1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C22H25ClN2O2S/c23-21-25-12-19(28-21)11-24-18-3-1-17(2-4-18)20(26)27-13-22-8-14-5-15(9-22)7-16(6-14)10-22/h1-4,12,14-16,24H,5-11,13H2
InChIKeyGLAUOJWBSXWWCJ-UHFFFAOYSA-N
MW416.97 g/mol
LogP5.78
Rot. Bonds6

About 1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate

1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate (PubChem CID 168581447) has the molecular formula C22H25ClN2O2S and a molecular weight of 416.97 g/mol. Its IUPAC name is 1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate.

Molecular Properties

Compound Name1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
PubChem CID168581447
Molecular FormulaC22H25ClN2O2S
Molecular Weight416.97 g/mol
Exact Mass416.13
IUPAC Name1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C22H25ClN2O2S/c23-21-25-12-19(28-21)11-24-18-3-1-17(2-4-18)20(26)27-13-22-8-14-5-15(9-22)7-16(6-14)10-22/h1-4,12,14-16,24H,5-11,13H2
InChIKeyGLAUOJWBSXWWCJ-UHFFFAOYSA-N
XLogP5.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate?
The IUPAC name of 1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate (CID 168581447) is 1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate.
What is the SMILES notation for 1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate?
The canonical SMILES for 1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate is O=C(OCC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cnc(Cl)s2)cc1.
What is the InChIKey of 1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate?
The InChIKey is GLAUOJWBSXWWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S/c23-21-25-12-19(28-21)11-24-18-3-1-17(2-4-18)20(26)27-13-22-8-14-5-15(9-22)7-16(6-14)10-22/h1-4,12,14-16,24H,5-11,13H2.
What are the key properties of 1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate?
1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate has a molecular weight of 416.97 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate is sourced from PubChem (CID 168581447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).