5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H17F2N3OS — CID 71922981

IUPAC5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCC(NC(=O)N1CCc2c(F)ccc(F)c2C1)c1nccs1
InChIInChI=1S/C16H17F2N3OS/c1-2-14(15-19-6-8-23-15)20-16(22)21-7-5-10-11(9-21)13(18)4-3-12(10)17/h3-4,6,8,14H,2,5,7,9H2,1H3,(H,20,22)
InChIKeyKCXVICIYCKDXPS-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.64
Rot. Bonds3

About 5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 71922981) has the molecular formula C16H17F2N3OS and a molecular weight of 337.40 g/mol. Its IUPAC name is 5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID71922981
Molecular FormulaC16H17F2N3OS
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCC(NC(=O)N1CCc2c(F)ccc(F)c2C1)c1nccs1
InChIInChI=1S/C16H17F2N3OS/c1-2-14(15-19-6-8-23-15)20-16(22)21-7-5-10-11(9-21)13(18)4-3-12(10)17/h3-4,6,8,14H,2,5,7,9H2,1H3,(H,20,22)
InChIKeyKCXVICIYCKDXPS-UHFFFAOYSA-N
XLogP3.64
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 71922981) is 5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCC(NC(=O)N1CCc2c(F)ccc(F)c2C1)c1nccs1.
What is the InChIKey of 5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KCXVICIYCKDXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3OS/c1-2-14(15-19-6-8-23-15)20-16(22)21-7-5-10-11(9-21)13(18)4-3-12(10)17/h3-4,6,8,14H,2,5,7,9H2,1H3,(H,20,22).
What are the key properties of 5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 71922981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).