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

C16H22N4OS — CID 155164752

IUPAC3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-methylcyclobutane-1-carboxamide
SMILESCC1(C(=O)Nc2cnc(C3CCCCC3)s2)CC(NC#N)C1
InChIInChI=1S/C16H22N4OS/c1-16(7-12(8-16)19-10-17)15(21)20-13-9-18-14(22-13)11-5-3-2-4-6-11/h9,11-12,19H,2-8H2,1H3,(H,20,21)
InChIKeyPRIOAJANBOVXAY-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.37
Rot. Bonds4

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

3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-methylcyclobutane-1-carboxamide (PubChem CID 155164752) 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)-1-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-methylcyclobutane-1-carboxamide
PubChem CID155164752
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-methylcyclobutane-1-carboxamide
SMILESCC1(C(=O)Nc2cnc(C3CCCCC3)s2)CC(NC#N)C1
InChIInChI=1S/C16H22N4OS/c1-16(7-12(8-16)19-10-17)15(21)20-13-9-18-14(22-13)11-5-3-2-4-6-11/h9,11-12,19H,2-8H2,1H3,(H,20,21)
InChIKeyPRIOAJANBOVXAY-UHFFFAOYSA-N
XLogP3.37
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.37
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-methylcyclobutane-1-carboxamide?
The IUPAC name of 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-methylcyclobutane-1-carboxamide (CID 155164752) is 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-methylcyclobutane-1-carboxamide?
The canonical SMILES for 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-methylcyclobutane-1-carboxamide is CC1(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-methylcyclobutane-1-carboxamide?
The InChIKey is PRIOAJANBOVXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-16(7-12(8-16)19-10-17)15(21)20-13-9-18-14(22-13)11-5-3-2-4-6-11/h9,11-12,19H,2-8H2,1H3,(H,20,21).
What are the key properties of 3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-methylcyclobutane-1-carboxamide?
3-(cyanoamino)-N-(2-cyclohexyl-1,3-thiazol-5-yl)-1-methylcyclobutane-1-carboxamide has a molecular weight of 318.45 g/mol, XLogP of 3.37, 4 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-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 155164752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).