5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide

C19H17ClN4O2S — CID 25012853

IUPAC5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCNC2)c1nnc(COc2ccccc2Cl)s1
InChIInChI=1S/C19H17ClN4O2S/c20-15-3-1-2-4-16(15)26-11-17-23-24-19(27-17)18(25)22-14-6-5-13-10-21-8-7-12(13)9-14/h1-6,9,21H,7-8,10-11H2,(H,22,25)
InChIKeyKEKBJGKHQBYBJW-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.67
Rot. Bonds5

About 5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide

5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 25012853) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID25012853
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCNC2)c1nnc(COc2ccccc2Cl)s1
InChIInChI=1S/C19H17ClN4O2S/c20-15-3-1-2-4-16(15)26-11-17-23-24-19(27-17)18(25)22-14-6-5-13-10-21-8-7-12(13)9-14/h1-6,9,21H,7-8,10-11H2,(H,22,25)
InChIKeyKEKBJGKHQBYBJW-UHFFFAOYSA-N
XLogP3.67
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide (CID 25012853) is 5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc2c(c1)CCNC2)c1nnc(COc2ccccc2Cl)s1.
What is the InChIKey of 5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KEKBJGKHQBYBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c20-15-3-1-2-4-16(15)26-11-17-23-24-19(27-17)18(25)22-14-6-5-13-10-21-8-7-12(13)9-14/h1-6,9,21H,7-8,10-11H2,(H,22,25).
What are the key properties of 5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide?
5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 400.89 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 25012853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).