N'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide

C22H25ClN4O3S2 — CID 167090794

IUPACN'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide
SMILESN/C(=N\C1CCC(c2nc3cc(Cl)ccc3s2)CC1)c1ccc(S(=O)(=O)NC2CCC2)o1
InChIInChI=1S/C22H25ClN4O3S2/c23-14-6-10-19-17(12-14)26-22(31-19)13-4-7-15(8-5-13)25-21(24)18-9-11-20(30-18)32(28,29)27-16-2-1-3-16/h6,9-13,15-16,27H,1-5,7-8H2,(H2,24,25)
InChIKeySQVPQMVRASBUQQ-UHFFFAOYSA-N
MW493.05 g/mol
LogP4.81
Rot. Bonds6

About N'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide

N'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide (PubChem CID 167090794) has the molecular formula C22H25ClN4O3S2 and a molecular weight of 493.05 g/mol. Its IUPAC name is N'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide
PubChem CID167090794
Molecular FormulaC22H25ClN4O3S2
Molecular Weight493.05 g/mol
Exact Mass492.11
IUPAC NameN'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide
SMILESN/C(=N\C1CCC(c2nc3cc(Cl)ccc3s2)CC1)c1ccc(S(=O)(=O)NC2CCC2)o1
InChIInChI=1S/C22H25ClN4O3S2/c23-14-6-10-19-17(12-14)26-22(31-19)13-4-7-15(8-5-13)25-21(24)18-9-11-20(30-18)32(28,29)27-16-2-1-3-16/h6,9-13,15-16,27H,1-5,7-8H2,(H2,24,25)
InChIKeySQVPQMVRASBUQQ-UHFFFAOYSA-N
XLogP4.81
TPSA110.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-1,3-benzothiazol-2-yl)cyclopentan-1-amine
CID 66030593
N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide
CID 166178058
methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate
CID 167090732
1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 166427433
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55557094
4-[1-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]amino]ethyl]pyridin-2-amine
CID 167090747
3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide
CID 175922322
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 41419767
5-chloro-2-pyrrolidin-3-yl-1,3-benzothiazole
CID 63030611
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 55540501
4-(5-chloro-1,3-benzothiazol-2-yl)-N-(dicyclopropylmethyl)piperidine-1-carboxamide
CID 78856371
5-chloro-2-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-1,3-benzothiazole
CID 56513636

Frequently Asked Questions

What is the IUPAC name of N'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide?
The IUPAC name of N'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide (CID 167090794) is N'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide.
What is the SMILES notation for N'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide?
The canonical SMILES for N'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide is N/C(=N\C1CCC(c2nc3cc(Cl)ccc3s2)CC1)c1ccc(S(=O)(=O)NC2CCC2)o1.
What is the InChIKey of N'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide?
The InChIKey is SQVPQMVRASBUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S2/c23-14-6-10-19-17(12-14)26-22(31-19)13-4-7-15(8-5-13)25-21(24)18-9-11-20(30-18)32(28,29)27-16-2-1-3-16/h6,9-13,15-16,27H,1-5,7-8H2,(H2,24,25).
What are the key properties of N'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide?
N'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide has a molecular weight of 493.05 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]-5-(cyclobutylsulfamoyl)furan-2-carboximidamide is sourced from PubChem (CID 167090794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).