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

C16H22N4OS — CID 155164814

IUPAC3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-N-methylcyclobutane-1-carboxamide
SMILESCN(C(=O)C1CC(NC#N)C1)c1cnc(C2CCCCC2)s1
InChIInChI=1S/C16H22N4OS/c1-20(16(21)12-7-13(8-12)19-10-17)14-9-18-15(22-14)11-5-3-2-4-6-11/h9,11-13,19H,2-8H2,1H3
InChIKeyVOBQESVFDMMYPS-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.00
Rot. Bonds4

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

3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-N-methylcyclobutane-1-carboxamide (PubChem CID 155164814) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-N-methylcyclobutane-1-carboxamide
PubChem CID155164814
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-N-methylcyclobutane-1-carboxamide
SMILESCN(C(=O)C1CC(NC#N)C1)c1cnc(C2CCCCC2)s1
InChIInChI=1S/C16H22N4OS/c1-20(16(21)12-7-13(8-12)19-10-17)14-9-18-15(22-14)11-5-3-2-4-6-11/h9,11-13,19H,2-8H2,1H3
InChIKeyVOBQESVFDMMYPS-UHFFFAOYSA-N
XLogP3.00
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.00
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-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-N-methylcyclobutane-1-carboxamide?
The IUPAC name of 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-N-methylcyclobutane-1-carboxamide (CID 155164814) is 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-N-methylcyclobutane-1-carboxamide is CN(C(=O)C1CC(NC#N)C1)c1cnc(C2CCCCC2)s1.
What is the InChIKey of 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-N-methylcyclobutane-1-carboxamide?
The InChIKey is VOBQESVFDMMYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-20(16(21)12-7-13(8-12)19-10-17)14-9-18-15(22-14)11-5-3-2-4-6-11/h9,11-13,19H,2-8H2,1H3.
What are the key properties of 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-N-methylcyclobutane-1-carboxamide?
3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-N-methylcyclobutane-1-carboxamide has a molecular weight of 318.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 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)-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 155164814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).