(2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile

C18H21N3S — CID 169260039

IUPAC(2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile
SMILESCc1nc(CCCc2ccccc2)sc1N1CCC[C@H]1C#N
InChIInChI=1S/C18H21N3S/c1-14-18(21-12-6-10-16(21)13-19)22-17(20-14)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-12H2,1H3/t16-/m0/s1
InChIKeyTZEGDBMNHNFRDQ-INIZCTEOSA-N
MW311.45 g/mol
LogP4.12
Rot. Bonds5

About (2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile

(2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile (PubChem CID 169260039) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is (2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile
PubChem CID169260039
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name(2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile
SMILESCc1nc(CCCc2ccccc2)sc1N1CCC[C@H]1C#N
InChIInChI=1S/C18H21N3S/c1-14-18(21-12-6-10-16(21)13-19)22-17(20-14)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-12H2,1H3/t16-/m0/s1
InChIKeyTZEGDBMNHNFRDQ-INIZCTEOSA-N
XLogP4.12
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile (CID 169260039) is (2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile is Cc1nc(CCCc2ccccc2)sc1N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile?
The InChIKey is TZEGDBMNHNFRDQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3S/c1-14-18(21-12-6-10-16(21)13-19)22-17(20-14)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-12H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile?
(2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile has a molecular weight of 311.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 169260039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).