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

C20H27N3OS — CID 47880802

IUPAC2-tert-butyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)NCc2ccccc2CN2CCCC2)s1
InChIInChI=1S/C20H27N3OS/c1-20(2,3)19-22-13-17(25-19)18(24)21-12-15-8-4-5-9-16(15)14-23-10-6-7-11-23/h4-5,8-9,13H,6-7,10-12,14H2,1-3H3,(H,21,24)
InChIKeyAVSYLZALYLHJIP-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.97
Rot. Bonds5

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

2-tert-butyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 47880802) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID47880802
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name2-tert-butyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)NCc2ccccc2CN2CCCC2)s1
InChIInChI=1S/C20H27N3OS/c1-20(2,3)19-22-13-17(25-19)18(24)21-12-15-8-4-5-9-16(15)14-23-10-6-7-11-23/h4-5,8-9,13H,6-7,10-12,14H2,1-3H3,(H,21,24)
InChIKeyAVSYLZALYLHJIP-UHFFFAOYSA-N
XLogP3.97
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.97
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-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 47880802) is 2-tert-butyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is CC(C)(C)c1ncc(C(=O)NCc2ccccc2CN2CCCC2)s1.
What is the InChIKey of 2-tert-butyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is AVSYLZALYLHJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-20(2,3)19-22-13-17(25-19)18(24)21-12-15-8-4-5-9-16(15)14-23-10-6-7-11-23/h4-5,8-9,13H,6-7,10-12,14H2,1-3H3,(H,21,24).
What are the key properties of 2-tert-butyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 357.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 47880802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).