3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide

C15H13ClN4OS — CID 155622165

IUPAC3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide
SMILESN#CN(c1nc(-c2ccc(Cl)cc2)cs1)C1CC(C(N)=O)C1
InChIInChI=1S/C15H13ClN4OS/c16-11-3-1-9(2-4-11)13-7-22-15(19-13)20(8-17)12-5-10(6-12)14(18)21/h1-4,7,10,12H,5-6H2,(H2,18,21)
InChIKeyAWIUHZBYTXIVNZ-UHFFFAOYSA-N
MW332.82 g/mol
LogP3.01
Rot. Bonds4

About 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide

3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide (PubChem CID 155622165) has the molecular formula C15H13ClN4OS and a molecular weight of 332.82 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide
PubChem CID155622165
Molecular FormulaC15H13ClN4OS
Molecular Weight332.82 g/mol
Exact Mass332.05
IUPAC Name3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide
SMILESN#CN(c1nc(-c2ccc(Cl)cc2)cs1)C1CC(C(N)=O)C1
InChIInChI=1S/C15H13ClN4OS/c16-11-3-1-9(2-4-11)13-7-22-15(19-13)20(8-17)12-5-10(6-12)14(18)21/h1-4,7,10,12H,5-6H2,(H2,18,21)
InChIKeyAWIUHZBYTXIVNZ-UHFFFAOYSA-N
XLogP3.01
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide?
The IUPAC name of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide (CID 155622165) is 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide is N#CN(c1nc(-c2ccc(Cl)cc2)cs1)C1CC(C(N)=O)C1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide?
The InChIKey is AWIUHZBYTXIVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4OS/c16-11-3-1-9(2-4-11)13-7-22-15(19-13)20(8-17)12-5-10(6-12)14(18)21/h1-4,7,10,12H,5-6H2,(H2,18,21).
What are the key properties of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide?
3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide has a molecular weight of 332.82 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-cyanoamino]cyclobutane-1-carboxamide is sourced from PubChem (CID 155622165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).