(1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate

C21H24N2O4S — CID 91281838

IUPAC(1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate
SMILESCC(=O)c1ccccc1-c1nc(C(=O)OC2(C(N)=O)CCCCCCC2)cs1
InChIInChI=1S/C21H24N2O4S/c1-14(24)15-9-5-6-10-16(15)18-23-17(13-28-18)19(25)27-21(20(22)26)11-7-3-2-4-8-12-21/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H2,22,26)
InChIKeyWTQPCGFCRLXIAA-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.14
Rot. Bonds5

About (1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate

(1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 91281838) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID91281838
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate
SMILESCC(=O)c1ccccc1-c1nc(C(=O)OC2(C(N)=O)CCCCCCC2)cs1
InChIInChI=1S/C21H24N2O4S/c1-14(24)15-9-5-6-10-16(15)18-23-17(13-28-18)19(25)27-21(20(22)26)11-7-3-2-4-8-12-21/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H2,22,26)
InChIKeyWTQPCGFCRLXIAA-UHFFFAOYSA-N
XLogP4.14
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate (CID 91281838) is (1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate is CC(=O)c1ccccc1-c1nc(C(=O)OC2(C(N)=O)CCCCCCC2)cs1.
What is the InChIKey of (1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is WTQPCGFCRLXIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14(24)15-9-5-6-10-16(15)18-23-17(13-28-18)19(25)27-21(20(22)26)11-7-3-2-4-8-12-21/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H2,22,26).
What are the key properties of (1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate?
(1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclooctyl) 2-(2-acetylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91281838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).