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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Related Compounds

CID 54583639
CID 54583639
CID 44526063
CID 44526063
CID 54586543
CID 54586543
CID 9123866
CID 9123866
CID 118886738
CID 118886738
CID 165138388
CID 165138388
CID 7207721
CID 7207721
CID 9076381
CID 9076381
CID 9123860
CID 9123860
CID 44526218
CID 44526218
CID 49790021
CID 49790021
CID 49795857
CID 49795857

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).