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

C15H16N4S — CID 172782755

IUPAC(2S)-2-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC[C@H]1CNc1ncc(-c2ccccc2)s1
InChIInChI=1S/C15H16N4S/c16-11-19-8-4-7-13(19)9-17-15-18-10-14(20-15)12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9H2,(H,17,18)/t13-/m0/s1
InChIKeyOMDVLUNPAQUVHI-ZDUSSCGKSA-N
MW284.39 g/mol
LogP3.17
Rot. Bonds4

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

(2S)-2-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]pyrrolidine-1-carbonitrile (PubChem CID 172782755) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is (2S)-2-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]pyrrolidine-1-carbonitrile
PubChem CID172782755
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name(2S)-2-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC[C@H]1CNc1ncc(-c2ccccc2)s1
InChIInChI=1S/C15H16N4S/c16-11-19-8-4-7-13(19)9-17-15-18-10-14(20-15)12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9H2,(H,17,18)/t13-/m0/s1
InChIKeyOMDVLUNPAQUVHI-ZDUSSCGKSA-N
XLogP3.17
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
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 (2S)-2-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]pyrrolidine-1-carbonitrile?
The IUPAC name of (2S)-2-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]pyrrolidine-1-carbonitrile (CID 172782755) is (2S)-2-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (2S)-2-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (2S)-2-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]pyrrolidine-1-carbonitrile is N#CN1CCC[C@H]1CNc1ncc(-c2ccccc2)s1.
What is the InChIKey of (2S)-2-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]pyrrolidine-1-carbonitrile?
The InChIKey is OMDVLUNPAQUVHI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N4S/c16-11-19-8-4-7-13(19)9-17-15-18-10-14(20-15)12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9H2,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]pyrrolidine-1-carbonitrile?
(2S)-2-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]pyrrolidine-1-carbonitrile has a molecular weight of 284.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 172782755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).