3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide

C19H29ClN4O2S — CID 60609047

IUPAC3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2CSCC2C(=O)NCC(C)C)c1Cl
InChIInChI=1S/C19H29ClN4O2S/c1-5-6-9-24-18(20)15(14(4)22-24)7-8-17(25)23-12-27-11-16(23)19(26)21-10-13(2)3/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,21,26)/b8-7+
InChIKeyBRASXHKUDKLRJE-BQYQJAHWSA-N
MW412.99 g/mol
LogP3.33
Rot. Bonds8

About 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide

3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 60609047) has the molecular formula C19H29ClN4O2S and a molecular weight of 412.99 g/mol. Its IUPAC name is 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
PubChem CID60609047
Molecular FormulaC19H29ClN4O2S
Molecular Weight412.99 g/mol
Exact Mass412.17
IUPAC Name3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2CSCC2C(=O)NCC(C)C)c1Cl
InChIInChI=1S/C19H29ClN4O2S/c1-5-6-9-24-18(20)15(14(4)22-24)7-8-17(25)23-12-27-11-16(23)19(26)21-10-13(2)3/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,21,26)/b8-7+
InChIKeyBRASXHKUDKLRJE-BQYQJAHWSA-N
XLogP3.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.99
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-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 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide (CID 60609047) is 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide is CCCCn1nc(C)c(/C=C/C(=O)N2CSCC2C(=O)NCC(C)C)c1Cl.
What is the InChIKey of 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is BRASXHKUDKLRJE-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H29ClN4O2S/c1-5-6-9-24-18(20)15(14(4)22-24)7-8-17(25)23-12-27-11-16(23)19(26)21-10-13(2)3/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,21,26)/b8-7+.
What are the key properties of 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 412.99 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 60609047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).