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

C16H17F2N3OS — CID 71923068

IUPAC5,8-difluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1nc(C(C)NC(=O)N2CCc3c(F)ccc(F)c3C2)cs1
InChIInChI=1S/C16H17F2N3OS/c1-9(15-8-23-10(2)20-15)19-16(22)21-6-5-11-12(7-21)14(18)4-3-13(11)17/h3-4,8-9H,5-7H2,1-2H3,(H,19,22)
InChIKeyFWBJSOZIBUPORY-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.56
Rot. Bonds2

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

5,8-difluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 71923068) has the molecular formula C16H17F2N3OS and a molecular weight of 337.40 g/mol. Its IUPAC name is 5,8-difluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5,8-difluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID71923068
Molecular FormulaC16H17F2N3OS
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name5,8-difluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1nc(C(C)NC(=O)N2CCc3c(F)ccc(F)c3C2)cs1
InChIInChI=1S/C16H17F2N3OS/c1-9(15-8-23-10(2)20-15)19-16(22)21-6-5-11-12(7-21)14(18)4-3-13(11)17/h3-4,8-9H,5-7H2,1-2H3,(H,19,22)
InChIKeyFWBJSOZIBUPORY-UHFFFAOYSA-N
XLogP3.56
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.56
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-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5,8-difluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 71923068) is 5,8-difluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5,8-difluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5,8-difluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1nc(C(C)NC(=O)N2CCc3c(F)ccc(F)c3C2)cs1.
What is the InChIKey of 5,8-difluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is FWBJSOZIBUPORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3OS/c1-9(15-8-23-10(2)20-15)19-16(22)21-6-5-11-12(7-21)14(18)4-3-13(11)17/h3-4,8-9H,5-7H2,1-2H3,(H,19,22).
What are the key properties of 5,8-difluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5,8-difluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 3.56, 2 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-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 71923068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).