2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone

C17H21N3O2S — CID 90931288

IUPAC2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone
SMILESO=C(Cc1sc(Nc2ccccc2)nc1O)N1CCCCCC1
InChIInChI=1S/C17H21N3O2S/c21-15(20-10-6-1-2-7-11-20)12-14-16(22)19-17(23-14)18-13-8-4-3-5-9-13/h3-5,8-9,22H,1-2,6-7,10-12H2,(H,18,19)
InChIKeyBVALVJYMEMGVBM-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.54
Rot. Bonds4

About 2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone

2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone (PubChem CID 90931288) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone
PubChem CID90931288
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone
SMILESO=C(Cc1sc(Nc2ccccc2)nc1O)N1CCCCCC1
InChIInChI=1S/C17H21N3O2S/c21-15(20-10-6-1-2-7-11-20)12-14-16(22)19-17(23-14)18-13-8-4-3-5-9-13/h3-5,8-9,22H,1-2,6-7,10-12H2,(H,18,19)
InChIKeyBVALVJYMEMGVBM-UHFFFAOYSA-N
XLogP3.54
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone (CID 90931288) is 2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone is O=C(Cc1sc(Nc2ccccc2)nc1O)N1CCCCCC1.
What is the InChIKey of 2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone?
The InChIKey is BVALVJYMEMGVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-15(20-10-6-1-2-7-11-20)12-14-16(22)19-17(23-14)18-13-8-4-3-5-9-13/h3-5,8-9,22H,1-2,6-7,10-12H2,(H,18,19).
What are the key properties of 2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone?
2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone has a molecular weight of 331.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 90931288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).