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

C24H33N3O2S — CID 44526063

IUPAC2-(4-tert-butylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(-c2ccc(C(C)(C)C)cc2)nc1C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C24H33N3O2S/c1-16(2)21-20(22(29)25-13-7-15-27-14-6-8-19(27)28)26-23(30-21)17-9-11-18(12-10-17)24(3,4)5/h9-12,16H,6-8,13-15H2,1-5H3,(H,25,29)
InChIKeyXNFZKHOOJUALRB-UHFFFAOYSA-N
MW427.61 g/mol
LogP4.97
Rot. Bonds7

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

2-(4-tert-butylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 44526063) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID44526063
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name2-(4-tert-butylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(-c2ccc(C(C)(C)C)cc2)nc1C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C24H33N3O2S/c1-16(2)21-20(22(29)25-13-7-15-27-14-6-8-19(27)28)26-23(30-21)17-9-11-18(12-10-17)24(3,4)5/h9-12,16H,6-8,13-15H2,1-5H3,(H,25,29)
InChIKeyXNFZKHOOJUALRB-UHFFFAOYSA-N
XLogP4.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.97
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)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide (CID 44526063) is 2-(4-tert-butylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)c1sc(-c2ccc(C(C)(C)C)cc2)nc1C(=O)NCCCN1CCCC1=O.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is XNFZKHOOJUALRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-16(2)21-20(22(29)25-13-7-15-27-14-6-8-19(27)28)26-23(30-21)17-9-11-18(12-10-17)24(3,4)5/h9-12,16H,6-8,13-15H2,1-5H3,(H,25,29).
What are the key properties of 2-(4-tert-butylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
2-(4-tert-butylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 427.61 g/mol, XLogP of 4.97, 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)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 44526063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).