N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

C23H24ClN7O4 — CID 55333118

IUPACN-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)n(C)c1=O
InChIInChI=1S/C23H24ClN7O4/c1-28-20-19(22(33)29(2)23(28)34)30(13-25-20)11-3-4-18(32)31(16-9-10-16)12-17-26-27-21(35-17)14-5-7-15(24)8-6-14/h5-8,13,16H,3-4,9-12H2,1-2H3
InChIKeyZIFQTRUALXYORQ-UHFFFAOYSA-N
MW497.94 g/mol
LogP2.11
Rot. Bonds8

About N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (PubChem CID 55333118) has the molecular formula C23H24ClN7O4 and a molecular weight of 497.94 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
PubChem CID55333118
Molecular FormulaC23H24ClN7O4
Molecular Weight497.94 g/mol
Exact Mass497.16
IUPAC NameN-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)n(C)c1=O
InChIInChI=1S/C23H24ClN7O4/c1-28-20-19(22(33)29(2)23(28)34)30(13-25-20)11-3-4-18(32)31(16-9-10-16)12-17-26-27-21(35-17)14-5-7-15(24)8-6-14/h5-8,13,16H,3-4,9-12H2,1-2H3
InChIKeyZIFQTRUALXYORQ-UHFFFAOYSA-N
XLogP2.11
TPSA121.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.94
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The IUPAC name of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (CID 55333118) is N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is Cn1c(=O)c2c(ncn2CCCC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)n(C)c1=O.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The InChIKey is ZIFQTRUALXYORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O4/c1-28-20-19(22(33)29(2)23(28)34)30(13-25-20)11-3-4-18(32)31(16-9-10-16)12-17-26-27-21(35-17)14-5-7-15(24)8-6-14/h5-8,13,16H,3-4,9-12H2,1-2H3.
What are the key properties of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide has a molecular weight of 497.94 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is sourced from PubChem (CID 55333118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).