2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide

C14H19N3OS — CID 71792568

IUPAC2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NCC#CCN2CCCC2)s1
InChIInChI=1S/C14H19N3OS/c1-11-13(19-12(2)16-11)14(18)15-7-3-4-8-17-9-5-6-10-17/h5-10H2,1-2H3,(H,15,18)
InChIKeyMWBBMFLAFSQSKB-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.59
Rot. Bonds3

About 2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide

2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide (PubChem CID 71792568) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide
PubChem CID71792568
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NCC#CCN2CCCC2)s1
InChIInChI=1S/C14H19N3OS/c1-11-13(19-12(2)16-11)14(18)15-7-3-4-8-17-9-5-6-10-17/h5-10H2,1-2H3,(H,15,18)
InChIKeyMWBBMFLAFSQSKB-UHFFFAOYSA-N
XLogP1.59
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-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 2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide (CID 71792568) is 2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide is Cc1nc(C)c(C(=O)NCC#CCN2CCCC2)s1.
What is the InChIKey of 2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide?
The InChIKey is MWBBMFLAFSQSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-11-13(19-12(2)16-11)14(18)15-7-3-4-8-17-9-5-6-10-17/h5-10H2,1-2H3,(H,15,18).
What are the key properties of 2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide?
2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide has a molecular weight of 277.39 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71792568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).