2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide

C17H20FN3OS — CID 120882868

IUPAC2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)Nc2ccc3c(c2F)CCNC3)s1
InChIInChI=1S/C17H20FN3OS/c1-17(2,3)16-20-9-13(23-16)15(22)21-12-5-4-10-8-19-7-6-11(10)14(12)18/h4-5,9,19H,6-8H2,1-3H3,(H,21,22)
InChIKeyLWTSRPUBCCLCDW-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.48
Rot. Bonds2

About 2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide

2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide (PubChem CID 120882868) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide
PubChem CID120882868
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)Nc2ccc3c(c2F)CCNC3)s1
InChIInChI=1S/C17H20FN3OS/c1-17(2,3)16-20-9-13(23-16)15(22)21-12-5-4-10-8-19-7-6-11(10)14(12)18/h4-5,9,19H,6-8H2,1-3H3,(H,21,22)
InChIKeyLWTSRPUBCCLCDW-UHFFFAOYSA-N
XLogP3.48
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide (CID 120882868) is 2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide is CC(C)(C)c1ncc(C(=O)Nc2ccc3c(c2F)CCNC3)s1.
What is the InChIKey of 2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is LWTSRPUBCCLCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-17(2,3)16-20-9-13(23-16)15(22)21-12-5-4-10-8-19-7-6-11(10)14(12)18/h4-5,9,19H,6-8H2,1-3H3,(H,21,22).
What are the key properties of 2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 120882868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).