3-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide

C17H18N4O2S — CID 155164788

IUPAC3-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
SMILESN#CNC1CC(C(=O)Nc2nc3cccc(OC4CCC4)c3s2)C1
InChIInChI=1S/C17H18N4O2S/c18-9-19-11-7-10(8-11)16(22)21-17-20-13-5-2-6-14(15(13)24-17)23-12-3-1-4-12/h2,5-6,10-12,19H,1,3-4,7-8H2,(H,20,21,22)
InChIKeyIHZBLEAWBBBEPD-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.02
Rot. Bonds5

About 3-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide

3-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide (PubChem CID 155164788) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
PubChem CID155164788
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
SMILESN#CNC1CC(C(=O)Nc2nc3cccc(OC4CCC4)c3s2)C1
InChIInChI=1S/C17H18N4O2S/c18-9-19-11-7-10(8-11)16(22)21-17-20-13-5-2-6-14(15(13)24-17)23-12-3-1-4-12/h2,5-6,10-12,19H,1,3-4,7-8H2,(H,20,21,22)
InChIKeyIHZBLEAWBBBEPD-UHFFFAOYSA-N
XLogP3.02
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide?
The IUPAC name of 3-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide (CID 155164788) is 3-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 3-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 3-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide is N#CNC1CC(C(=O)Nc2nc3cccc(OC4CCC4)c3s2)C1.
What is the InChIKey of 3-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide?
The InChIKey is IHZBLEAWBBBEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c18-9-19-11-7-10(8-11)16(22)21-17-20-13-5-2-6-14(15(13)24-17)23-12-3-1-4-12/h2,5-6,10-12,19H,1,3-4,7-8H2,(H,20,21,22).
What are the key properties of 3-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide?
3-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanoamino)-N-(7-cyclobutyloxy-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 155164788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).