3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile

C15H16N4S — CID 134400402

IUPAC3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile
SMILESCN(c1ncc(-c2ccccc2)s1)C1CCN(C#N)C1
InChIInChI=1S/C15H16N4S/c1-18(13-7-8-19(10-13)11-16)15-17-9-14(20-15)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3
InChIKeySINNBEWNTCHRPX-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.80
Rot. Bonds3

About 3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile

3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile (PubChem CID 134400402) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile
PubChem CID134400402
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile
SMILESCN(c1ncc(-c2ccccc2)s1)C1CCN(C#N)C1
InChIInChI=1S/C15H16N4S/c1-18(13-7-8-19(10-13)11-16)15-17-9-14(20-15)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3
InChIKeySINNBEWNTCHRPX-UHFFFAOYSA-N
XLogP2.80
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile (CID 134400402) is 3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile is CN(c1ncc(-c2ccccc2)s1)C1CCN(C#N)C1.
What is the InChIKey of 3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile?
The InChIKey is SINNBEWNTCHRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-18(13-7-8-19(10-13)11-16)15-17-9-14(20-15)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3.
What are the key properties of 3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile?
3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile has a molecular weight of 284.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 134400402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).