N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C18H16ClN7O4S — CID 2947969

IUPACN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)n(C)c1=O
InChIInChI=1S/C18H16ClN7O4S/c1-24-15-14(16(28)25(2)18(24)29)26(9-20-15)7-12(27)21-17-23-22-13(31-17)8-30-11-5-3-10(19)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,21,23,27)
InChIKeyAPJXEASAJOSDCH-UHFFFAOYSA-N
MW461.89 g/mol
LogP1.16
Rot. Bonds6

About N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 2947969) has the molecular formula C18H16ClN7O4S and a molecular weight of 461.89 g/mol. Its IUPAC name is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID2947969
Molecular FormulaC18H16ClN7O4S
Molecular Weight461.89 g/mol
Exact Mass461.07
IUPAC NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)n(C)c1=O
InChIInChI=1S/C18H16ClN7O4S/c1-24-15-14(16(28)25(2)18(24)29)26(9-20-15)7-12(27)21-17-23-22-13(31-17)8-30-11-5-3-10(19)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,21,23,27)
InChIKeyAPJXEASAJOSDCH-UHFFFAOYSA-N
XLogP1.16
TPSA125.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.89
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 2947969) is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)n(C)c1=O.
What is the InChIKey of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is APJXEASAJOSDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O4S/c1-24-15-14(16(28)25(2)18(24)29)26(9-20-15)7-12(27)21-17-23-22-13(31-17)8-30-11-5-3-10(19)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,21,23,27).
What are the key properties of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 461.89 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 2947969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).