2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide

C23H31N3O2S — CID 44526064

IUPAC2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
SMILESCCc1sc(-c2ccc(C(C)(C)C)cc2)nc1C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C23H31N3O2S/c1-5-18-20(21(28)24-13-7-15-26-14-6-8-19(26)27)25-22(29-18)16-9-11-17(12-10-16)23(2,3)4/h9-12H,5-8,13-15H2,1-4H3,(H,24,28)
InChIKeyVEWXXTWMUXWUAW-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.41
Rot. Bonds7

About 2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide

2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 44526064) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
PubChem CID44526064
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
SMILESCCc1sc(-c2ccc(C(C)(C)C)cc2)nc1C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C23H31N3O2S/c1-5-18-20(21(28)24-13-7-15-26-14-6-8-19(26)27)25-22(29-18)16-9-11-17(12-10-16)23(2,3)4/h9-12H,5-8,13-15H2,1-4H3,(H,24,28)
InChIKeyVEWXXTWMUXWUAW-UHFFFAOYSA-N
XLogP4.41
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide (CID 44526064) is 2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide is CCc1sc(-c2ccc(C(C)(C)C)cc2)nc1C(=O)NCCCN1CCCC1=O.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VEWXXTWMUXWUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-5-18-20(21(28)24-13-7-15-26-14-6-8-19(26)27)25-22(29-18)16-9-11-17(12-10-16)23(2,3)4/h9-12H,5-8,13-15H2,1-4H3,(H,24,28).
What are the key properties of 2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide?
2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 44526064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).