3-(cyanoamino)-N-[2-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide

C17H24N4OS — CID 155164758

IUPAC3-(cyanoamino)-N-[2-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide
SMILESCC1(C)CCCC[C@H]1c1ncc(NC(=O)C2CC(NC#N)C2)s1
InChIInChI=1S/C17H24N4OS/c1-17(2)6-4-3-5-13(17)16-19-9-14(23-16)21-15(22)11-7-12(8-11)20-10-18/h9,11-13,20H,3-8H2,1-2H3,(H,21,22)/t11?,12?,13-/m0/s1
InChIKeyHLKNBVWPPLURCV-BPCQOVAHSA-N
MW332.47 g/mol
LogP3.61
Rot. Bonds4

About 3-(cyanoamino)-N-[2-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide

3-(cyanoamino)-N-[2-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide (PubChem CID 155164758) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-(cyanoamino)-N-[2-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(cyanoamino)-N-[2-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide
PubChem CID155164758
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name3-(cyanoamino)-N-[2-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide
SMILESCC1(C)CCCC[C@H]1c1ncc(NC(=O)C2CC(NC#N)C2)s1
InChIInChI=1S/C17H24N4OS/c1-17(2)6-4-3-5-13(17)16-19-9-14(23-16)21-15(22)11-7-12(8-11)20-10-18/h9,11-13,20H,3-8H2,1-2H3,(H,21,22)/t11?,12?,13-/m0/s1
InChIKeyHLKNBVWPPLURCV-BPCQOVAHSA-N
XLogP3.61
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.61
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-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-(cyanoamino)-N-[2-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide (CID 155164758) is 3-(cyanoamino)-N-[2-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-(cyanoamino)-N-[2-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-(cyanoamino)-N-[2-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide is CC1(C)CCCC[C@H]1c1ncc(NC(=O)C2CC(NC#N)C2)s1.
What is the InChIKey of 3-(cyanoamino)-N-[2-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide?
The InChIKey is HLKNBVWPPLURCV-BPCQOVAHSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-17(2)6-4-3-5-13(17)16-19-9-14(23-16)21-15(22)11-7-12(8-11)20-10-18/h9,11-13,20H,3-8H2,1-2H3,(H,21,22)/t11?,12?,13-/m0/s1.
What are the key properties of 3-(cyanoamino)-N-[2-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide?
3-(cyanoamino)-N-[2-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 3.61, 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-[(1R)-2,2-dimethylcyclohexyl]-1,3-thiazol-5-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 155164758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).