2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

C20H25N3O2S — CID 47724314

IUPAC2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)NCc2cccc(C(=O)N3CCCC3)c2)s1
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)19-22-13-16(26-19)17(24)21-12-14-7-6-8-15(11-14)18(25)23-9-4-5-10-23/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,21,24)
InChIKeyIDASHWHLZKPZJA-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.61
Rot. Bonds4

About 2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 47724314) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID47724314
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)NCc2cccc(C(=O)N3CCCC3)c2)s1
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)19-22-13-16(26-19)17(24)21-12-14-7-6-8-15(11-14)18(25)23-9-4-5-10-23/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,21,24)
InChIKeyIDASHWHLZKPZJA-UHFFFAOYSA-N
XLogP3.61
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 47724314) is 2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is CC(C)(C)c1ncc(C(=O)NCc2cccc(C(=O)N3CCCC3)c2)s1.
What is the InChIKey of 2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is IDASHWHLZKPZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-20(2,3)19-22-13-16(26-19)17(24)21-12-14-7-6-8-15(11-14)18(25)23-9-4-5-10-23/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,21,24).
What are the key properties of 2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 47724314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).