(2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

C18H23N3OS — CID 42395926

IUPAC(2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)CN1CCC[C@H]1C(=O)Nc1ccc(-c2cscn2)cc1
InChIInChI=1S/C18H23N3OS/c1-13(2)10-21-9-3-4-17(21)18(22)20-15-7-5-14(6-8-15)16-11-23-12-19-16/h5-8,11-13,17H,3-4,9-10H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyJPHQYXPDXBWILV-KRWDZBQOSA-N
MW329.47 g/mol
LogP3.87
Rot. Bonds5

About (2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

(2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 42395926) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is (2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID42395926
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name(2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)CN1CCC[C@H]1C(=O)Nc1ccc(-c2cscn2)cc1
InChIInChI=1S/C18H23N3OS/c1-13(2)10-21-9-3-4-17(21)18(22)20-15-7-5-14(6-8-15)16-11-23-12-19-16/h5-8,11-13,17H,3-4,9-10H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyJPHQYXPDXBWILV-KRWDZBQOSA-N
XLogP3.87
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide 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-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide (CID 42395926) is (2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide is CC(C)CN1CCC[C@H]1C(=O)Nc1ccc(-c2cscn2)cc1.
What is the InChIKey of (2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is JPHQYXPDXBWILV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-13(2)10-21-9-3-4-17(21)18(22)20-15-7-5-14(6-8-15)16-11-23-12-19-16/h5-8,11-13,17H,3-4,9-10H2,1-2H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 329.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methylpropyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42395926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).