N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide

C21H18ClN5OS — CID 162688319

IUPACN-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCCC3)nc2-c2cccc(C#N)c2)cc(Cl)n1
InChIInChI=1S/C21H18ClN5OS/c1-13-9-16(11-17(22)24-13)19-18(15-6-4-5-14(10-15)12-23)25-20(29-19)26-21(28)27-7-2-3-8-27/h4-6,9-11H,2-3,7-8H2,1H3,(H,25,26,28)
InChIKeyIFELMDLQEYWGOA-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.33
Rot. Bonds3

About N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide

N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 162688319) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
PubChem CID162688319
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC NameN-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCCC3)nc2-c2cccc(C#N)c2)cc(Cl)n1
InChIInChI=1S/C21H18ClN5OS/c1-13-9-16(11-17(22)24-13)19-18(15-6-4-5-14(10-15)12-23)25-20(29-19)26-21(28)27-7-2-3-8-27/h4-6,9-11H,2-3,7-8H2,1H3,(H,25,26,28)
InChIKeyIFELMDLQEYWGOA-UHFFFAOYSA-N
XLogP5.33
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

4-[2-[4-(2,6-dichloro-3-pyridyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71506053
1-[(3-Chlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405158
1-[(2-Chlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405928
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 89421561
US20230293517, Example 6.66
CID 162688073
US20230293517, Example 6.68
CID 162688075
US20230293517, Example 16.6
CID 162688084
US20230293517, Example 6.19
CID 162688108
US20230293517, Example 16.2
CID 162688111
US20230293517, Example 4.7
CID 162688141
US20230293517, Example 6.67
CID 162688223
US20230293517, Example 13.13
CID 162688260

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide (CID 162688319) is N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CCCC3)nc2-c2cccc(C#N)c2)cc(Cl)n1.
What is the InChIKey of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is IFELMDLQEYWGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c1-13-9-16(11-17(22)24-13)19-18(15-6-4-5-14(10-15)12-23)25-20(29-19)26-21(28)27-7-2-3-8-27/h4-6,9-11H,2-3,7-8H2,1H3,(H,25,26,28).
What are the key properties of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?
N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 423.93 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 162688319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).