N-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide

C25H25N3O3S2 — CID 126507586

IUPACN-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3ccc(C#CC4CCCCC4)cc3)c2)cs1
InChIInChI=1S/C25H25N3O3S2/c1-18(29)26-25-27-24(17-32-25)21-8-5-9-22(16-21)28-33(30,31)23-14-12-20(13-15-23)11-10-19-6-3-2-4-7-19/h5,8-9,12-17,19,28H,2-4,6-7H2,1H3,(H,26,27,29)
InChIKeyQETCFSKNCNCMEJ-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.50
Rot. Bonds5

About N-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide

N-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 126507586) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID126507586
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC NameN-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3ccc(C#CC4CCCCC4)cc3)c2)cs1
InChIInChI=1S/C25H25N3O3S2/c1-18(29)26-25-27-24(17-32-25)21-8-5-9-22(16-21)28-33(30,31)23-14-12-20(13-15-23)11-10-19-6-3-2-4-7-19/h5,8-9,12-17,19,28H,2-4,6-7H2,1H3,(H,26,27,29)
InChIKeyQETCFSKNCNCMEJ-UHFFFAOYSA-N
XLogP5.50
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide (CID 126507586) is N-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3ccc(C#CC4CCCCC4)cc3)c2)cs1.
What is the InChIKey of N-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is QETCFSKNCNCMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-18(29)26-25-27-24(17-32-25)21-8-5-9-22(16-21)28-33(30,31)23-14-12-20(13-15-23)11-10-19-6-3-2-4-7-19/h5,8-9,12-17,19,28H,2-4,6-7H2,1H3,(H,26,27,29).
What are the key properties of N-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 479.63 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[4-(2-cyclohexylethynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 126507586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).