N-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide

C23H23N7O3S — CID 134211572

IUPACN-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(NC(C)=O)cc1
InChIInChI=1S/C23H23N7O3S/c1-4-29-20-19(21(32)27-22(29)33)30(11-15-5-7-16(8-6-15)24-14(3)31)18(26-20)9-17-12-28-10-13(2)34-23(28)25-17/h5-8,10,12H,4,9,11H2,1-3H3,(H,24,31)(H,27,32,33)
InChIKeyBKWIQGROOGVOLF-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.52
Rot. Bonds6

About N-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide

N-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide (PubChem CID 134211572) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is N-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide
PubChem CID134211572
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC NameN-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(NC(C)=O)cc1
InChIInChI=1S/C23H23N7O3S/c1-4-29-20-19(21(32)27-22(29)33)30(11-15-5-7-16(8-6-15)24-14(3)31)18(26-20)9-17-12-28-10-13(2)34-23(28)25-17/h5-8,10,12H,4,9,11H2,1-3H3,(H,24,31)(H,27,32,33)
InChIKeyBKWIQGROOGVOLF-UHFFFAOYSA-N
XLogP2.52
TPSA119.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide (CID 134211572) is N-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide?
The InChIKey is BKWIQGROOGVOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S/c1-4-29-20-19(21(32)27-22(29)33)30(11-15-5-7-16(8-6-15)24-14(3)31)18(26-20)9-17-12-28-10-13(2)34-23(28)25-17/h5-8,10,12H,4,9,11H2,1-3H3,(H,24,31)(H,27,32,33).
What are the key properties of N-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide?
N-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide has a molecular weight of 477.55 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 134211572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).