N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide

C21H24FN3OS — CID 120881986

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide
SMILESO=C(Nc1ccc2c(c1F)CCNC2)c1ccc(CN2CCSCC2)cc1
InChIInChI=1S/C21H24FN3OS/c22-20-18-7-8-23-13-17(18)5-6-19(20)24-21(26)16-3-1-15(2-4-16)14-25-9-11-27-12-10-25/h1-6,23H,7-14H2,(H,24,26)
InChIKeyOJKZGBFVOLIRDQ-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.27
Rot. Bonds4

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide (PubChem CID 120881986) has the molecular formula C21H24FN3OS and a molecular weight of 385.51 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide
PubChem CID120881986
Molecular FormulaC21H24FN3OS
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide
SMILESO=C(Nc1ccc2c(c1F)CCNC2)c1ccc(CN2CCSCC2)cc1
InChIInChI=1S/C21H24FN3OS/c22-20-18-7-8-23-13-17(18)5-6-19(20)24-21(26)16-3-1-15(2-4-16)14-25-9-11-27-12-10-25/h1-6,23H,7-14H2,(H,24,26)
InChIKeyOJKZGBFVOLIRDQ-UHFFFAOYSA-N
XLogP3.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide
CID 120881504
4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120881033
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride
CID 120881313
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propan-2-ylbenzamide
CID 120881766
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 120882700
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120882789
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethylbenzamide
CID 120883840
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,5-thiadiazole-3-carboxamide;hydrochloride
CID 120883747
4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide
CID 120881228
4-butan-2-yloxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120882245
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(propylsulfonylamino)benzamide;hydrochloride
CID 120882089
3,5-diacetamido-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 120881524

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide (CID 120881986) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide is O=C(Nc1ccc2c(c1F)CCNC2)c1ccc(CN2CCSCC2)cc1.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide?
The InChIKey is OJKZGBFVOLIRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS/c22-20-18-7-8-23-13-17(18)5-6-19(20)24-21(26)16-3-1-15(2-4-16)14-25-9-11-27-12-10-25/h1-6,23H,7-14H2,(H,24,26).
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide has a molecular weight of 385.51 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 120881986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).