N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C18H15BrN6O3S — CID 1146273

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n(C)c1=O
InChIInChI=1S/C18H15BrN6O3S/c1-23-15-14(16(27)24(2)18(23)28)25(9-20-15)7-13(26)22-17-21-12(8-29-17)10-3-5-11(19)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,21,22,26)
InChIKeyPJTIUFKDAKIUEV-UHFFFAOYSA-N
MW475.33 g/mol
LogP1.96
Rot. Bonds4

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 1146273) has the molecular formula C18H15BrN6O3S and a molecular weight of 475.33 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID1146273
Molecular FormulaC18H15BrN6O3S
Molecular Weight475.33 g/mol
Exact Mass474.01
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n(C)c1=O
InChIInChI=1S/C18H15BrN6O3S/c1-23-15-14(16(27)24(2)18(23)28)25(9-20-15)7-13(26)22-17-21-12(8-29-17)10-3-5-11(19)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,21,22,26)
InChIKeyPJTIUFKDAKIUEV-UHFFFAOYSA-N
XLogP1.96
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 1146273) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n(C)c1=O.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is PJTIUFKDAKIUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6O3S/c1-23-15-14(16(27)24(2)18(23)28)25(9-20-15)7-13(26)22-17-21-12(8-29-17)10-3-5-11(19)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,21,22,26).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 475.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 1146273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).