4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide

C23H26N4O3S2 — CID 2091144

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCC(CC)c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)s1
InChIInChI=1S/C23H26N4O3S2/c1-3-16(4-2)22-25-26-23(31-22)24-21(28)18-9-11-20(12-10-18)32(29,30)27-14-13-17-7-5-6-8-19(17)15-27/h5-12,16H,3-4,13-15H2,1-2H3,(H,24,26,28)
InChIKeyJWOKQOAYMBCBIH-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.44
Rot. Bonds7

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 2091144) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID2091144
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCC(CC)c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)s1
InChIInChI=1S/C23H26N4O3S2/c1-3-16(4-2)22-25-26-23(31-22)24-21(28)18-9-11-20(12-10-18)32(29,30)27-14-13-17-7-5-6-8-19(17)15-27/h5-12,16H,3-4,13-15H2,1-2H3,(H,24,26,28)
InChIKeyJWOKQOAYMBCBIH-UHFFFAOYSA-N
XLogP4.44
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 2091144) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide is CCC(CC)c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)s1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is JWOKQOAYMBCBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-3-16(4-2)22-25-26-23(31-22)24-21(28)18-9-11-20(12-10-18)32(29,30)27-14-13-17-7-5-6-8-19(17)15-27/h5-12,16H,3-4,13-15H2,1-2H3,(H,24,26,28).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 470.62 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 2091144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).