N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide

C25H24N4O3S — CID 108729080

IUPACN-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
SMILESCOc1ccc(-c2csc3nc(NC(=O)CCC(=O)c4ccc5c(c4)CCCC5)nn23)cc1
InChIInChI=1S/C25H24N4O3S/c1-32-20-10-8-17(9-11-20)21-15-33-25-27-24(28-29(21)25)26-23(31)13-12-22(30)19-7-6-16-4-2-3-5-18(16)14-19/h6-11,14-15H,2-5,12-13H2,1H3,(H,26,28,31)
InChIKeyQISYYXLAFJUZRS-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.95
Rot. Bonds7

About N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide

N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide (PubChem CID 108729080) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide.

Molecular Properties

Compound NameN-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
PubChem CID108729080
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC NameN-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
SMILESCOc1ccc(-c2csc3nc(NC(=O)CCC(=O)c4ccc5c(c4)CCCC5)nn23)cc1
InChIInChI=1S/C25H24N4O3S/c1-32-20-10-8-17(9-11-20)21-15-33-25-27-24(28-29(21)25)26-23(31)13-12-22(30)19-7-6-16-4-2-3-5-18(16)14-19/h6-11,14-15H,2-5,12-13H2,1H3,(H,26,28,31)
InChIKeyQISYYXLAFJUZRS-UHFFFAOYSA-N
XLogP4.95
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?
The IUPAC name of N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide (CID 108729080) is N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide.
What is the SMILES notation for N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?
The canonical SMILES for N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide is COc1ccc(-c2csc3nc(NC(=O)CCC(=O)c4ccc5c(c4)CCCC5)nn23)cc1.
What is the InChIKey of N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?
The InChIKey is QISYYXLAFJUZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-32-20-10-8-17(9-11-20)21-15-33-25-27-24(28-29(21)25)26-23(31)13-12-22(30)19-7-6-16-4-2-3-5-18(16)14-19/h6-11,14-15H,2-5,12-13H2,1H3,(H,26,28,31).
What are the key properties of N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide has a molecular weight of 460.56 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide is sourced from PubChem (CID 108729080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).