N-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide

C17H19N3OS — CID 11034349

IUPACN-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1csc(-c2ccccc2)n1
InChIInChI=1S/C17H19N3OS/c1-12(2)10-14(16(21)19-9-8-18)15-11-22-17(20-15)13-6-4-3-5-7-13/h3-7,11-12,14H,9-10H2,1-2H3,(H,19,21)
InChIKeyFYQXBVAUOGELFR-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.58
Rot. Bonds6

About N-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide

N-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide (PubChem CID 11034349) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide
PubChem CID11034349
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC NameN-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1csc(-c2ccccc2)n1
InChIInChI=1S/C17H19N3OS/c1-12(2)10-14(16(21)19-9-8-18)15-11-22-17(20-15)13-6-4-3-5-7-13/h3-7,11-12,14H,9-10H2,1-2H3,(H,19,21)
InChIKeyFYQXBVAUOGELFR-UHFFFAOYSA-N
XLogP3.58
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide (CID 11034349) is N-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide is CC(C)CC(C(=O)NCC#N)c1csc(-c2ccccc2)n1.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide?
The InChIKey is FYQXBVAUOGELFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-12(2)10-14(16(21)19-9-8-18)15-11-22-17(20-15)13-6-4-3-5-7-13/h3-7,11-12,14H,9-10H2,1-2H3,(H,19,21).
What are the key properties of N-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide?
N-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide has a molecular weight of 313.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide is sourced from PubChem (CID 11034349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).