(3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide

C22H31N3OS — CID 155540626

IUPAC(3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(C)(C)C)s2)cc1
InChIInChI=1S/C22H31N3OS/c1-22(2,3)20-11-10-19(27-20)17-13-23-14-18(17)21(26)24-12-15-6-8-16(9-7-15)25(4)5/h6-11,17-18,23H,12-14H2,1-5H3,(H,24,26)/t17-,18-/m0/s1
InChIKeyPWYRUYMWUUZHHD-ROUUACIJSA-N
MW385.58 g/mol
LogP3.73
Rot. Bonds5

About (3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide

(3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 155540626) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is (3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID155540626
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name(3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(C)(C)C)s2)cc1
InChIInChI=1S/C22H31N3OS/c1-22(2,3)20-11-10-19(27-20)17-13-23-14-18(17)21(26)24-12-15-6-8-16(9-7-15)25(4)5/h6-11,17-18,23H,12-14H2,1-5H3,(H,24,26)/t17-,18-/m0/s1
InChIKeyPWYRUYMWUUZHHD-ROUUACIJSA-N
XLogP3.73
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-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 (3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide (CID 155540626) is (3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide is CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(C)(C)C)s2)cc1.
What is the InChIKey of (3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is PWYRUYMWUUZHHD-ROUUACIJSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-22(2,3)20-11-10-19(27-20)17-13-23-14-18(17)21(26)24-12-15-6-8-16(9-7-15)25(4)5/h6-11,17-18,23H,12-14H2,1-5H3,(H,24,26)/t17-,18-/m0/s1.
What are the key properties of (3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide?
(3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 385.58 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(5-tert-butylthiophen-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155540626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).