3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide

C17H24N4OS — CID 155164828

IUPAC3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide
SMILESCCC1(C(=O)Nc2cnc(C3CCCCC3)s2)CC(NC#N)C1
InChIInChI=1S/C17H24N4OS/c1-2-17(8-13(9-17)20-11-18)16(22)21-14-10-19-15(23-14)12-6-4-3-5-7-12/h10,12-13,20H,2-9H2,1H3,(H,21,22)
InChIKeyOHGPSHOETZFHJM-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.76
Rot. Bonds5

About 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide

3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide (PubChem CID 155164828) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide
PubChem CID155164828
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide
SMILESCCC1(C(=O)Nc2cnc(C3CCCCC3)s2)CC(NC#N)C1
InChIInChI=1S/C17H24N4OS/c1-2-17(8-13(9-17)20-11-18)16(22)21-14-10-19-15(23-14)12-6-4-3-5-7-12/h10,12-13,20H,2-9H2,1H3,(H,21,22)
InChIKeyOHGPSHOETZFHJM-UHFFFAOYSA-N
XLogP3.76
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
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-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide?
The IUPAC name of 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide (CID 155164828) is 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide?
The canonical SMILES for 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide is CCC1(C(=O)Nc2cnc(C3CCCCC3)s2)CC(NC#N)C1.
What is the InChIKey of 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide?
The InChIKey is OHGPSHOETZFHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-2-17(8-13(9-17)20-11-18)16(22)21-14-10-19-15(23-14)12-6-4-3-5-7-12/h10,12-13,20H,2-9H2,1H3,(H,21,22).
What are the key properties of 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide?
3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-ethylcyclobutane-1-carboxamide is sourced from PubChem (CID 155164828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).