N-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide

C20H15F3N4O2S — CID 26406440

IUPACN-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)c1csnn1)CC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N4O2S/c21-20(22,23)15-4-1-13(2-5-15)18(28)24-16-6-3-12-7-8-27(10-14(12)9-16)19(29)17-11-30-26-25-17/h1-6,9,11H,7-8,10H2,(H,24,28)
InChIKeyOPRGILIXEJQJPV-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.01
Rot. Bonds3

About N-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide

N-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide (PubChem CID 26406440) has the molecular formula C20H15F3N4O2S and a molecular weight of 432.43 g/mol. Its IUPAC name is N-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
PubChem CID26406440
Molecular FormulaC20H15F3N4O2S
Molecular Weight432.43 g/mol
Exact Mass432.09
IUPAC NameN-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)c1csnn1)CC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N4O2S/c21-20(22,23)15-4-1-13(2-5-15)18(28)24-16-6-3-12-7-8-27(10-14(12)9-16)19(29)17-11-30-26-25-17/h1-6,9,11H,7-8,10H2,(H,24,28)
InChIKeyOPRGILIXEJQJPV-UHFFFAOYSA-N
XLogP4.01
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide (CID 26406440) is N-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccc2c(c1)CN(C(=O)c1csnn1)CC2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is OPRGILIXEJQJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S/c21-20(22,23)15-4-1-13(2-5-15)18(28)24-16-6-3-12-7-8-27(10-14(12)9-16)19(29)17-11-30-26-25-17/h1-6,9,11H,7-8,10H2,(H,24,28).
What are the key properties of N-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
N-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 432.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 26406440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).