N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide

C29H32Cl2N6O3S — CID 164618410

IUPACN-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide
SMILESCn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2CCC=O)c2ccccc2c1=O
InChIInChI=1S/C29H32Cl2N6O3S/c1-36-28(40)22-11-7-6-10-21(22)25(35-36)19-26-33-34-29(37(26)15-9-16-38)41-17-8-4-2-3-5-12-27(39)32-24-14-13-20(30)18-23(24)31/h6-7,10-11,13-14,16,18H,2-5,8-9,12,15,17,19H2,1H3,(H,32,39)
InChIKeyBKWOFDJZGMDOEV-UHFFFAOYSA-N
MW615.59 g/mol
LogP6.08
Rot. Bonds15

About N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide

N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide (PubChem CID 164618410) has the molecular formula C29H32Cl2N6O3S and a molecular weight of 615.59 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide
PubChem CID164618410
Molecular FormulaC29H32Cl2N6O3S
Molecular Weight615.59 g/mol
Exact Mass614.16
IUPAC NameN-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide
SMILESCn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2CCC=O)c2ccccc2c1=O
InChIInChI=1S/C29H32Cl2N6O3S/c1-36-28(40)22-11-7-6-10-21(22)25(35-36)19-26-33-34-29(37(26)15-9-16-38)41-17-8-4-2-3-5-12-27(39)32-24-14-13-20(30)18-23(24)31/h6-7,10-11,13-14,16,18H,2-5,8-9,12,15,17,19H2,1H3,(H,32,39)
InChIKeyBKWOFDJZGMDOEV-UHFFFAOYSA-N
XLogP6.08
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide?
The IUPAC name of N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide (CID 164618410) is N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide is Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2CCC=O)c2ccccc2c1=O.
What is the InChIKey of N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide?
The InChIKey is BKWOFDJZGMDOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N6O3S/c1-36-28(40)22-11-7-6-10-21(22)25(35-36)19-26-33-34-29(37(26)15-9-16-38)41-17-8-4-2-3-5-12-27(39)32-24-14-13-20(30)18-23(24)31/h6-7,10-11,13-14,16,18H,2-5,8-9,12,15,17,19H2,1H3,(H,32,39).
What are the key properties of N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide?
N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide has a molecular weight of 615.59 g/mol, XLogP of 6.08, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-4-(3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]octanamide is sourced from PubChem (CID 164618410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).