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

C21H21N7O3S — CID 87687169

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]acetamide
SMILESCN1CCc2ccc(-c3csc(NC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)n3)cc21
InChIInChI=1S/C21H21N7O3S/c1-25-7-6-12-4-5-13(8-15(12)25)14-10-32-20(23-14)24-16(29)9-28-11-22-18-17(28)19(30)27(3)21(31)26(18)2/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,23,24,29)
InChIKeyFDIJGFBXKHNPLN-UHFFFAOYSA-N
MW451.51 g/mol
LogP1.19
Rot. Bonds4

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 87687169) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]acetamide
PubChem CID87687169
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]acetamide
SMILESCN1CCc2ccc(-c3csc(NC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)n3)cc21
InChIInChI=1S/C21H21N7O3S/c1-25-7-6-12-4-5-13(8-15(12)25)14-10-32-20(23-14)24-16(29)9-28-11-22-18-17(28)19(30)27(3)21(31)26(18)2/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,23,24,29)
InChIKeyFDIJGFBXKHNPLN-UHFFFAOYSA-N
XLogP1.19
TPSA107.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

PORCN inhibitor
CID 86763941
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
CID 86764709
3-Methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 664502
7-[3-(1,3-Benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 665009
8-(1,3-Benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione
CID 650200
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide
CID 1146273
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 1164343
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2997571
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3905080
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 5029397
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 9114840
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 32622575

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]acetamide (CID 87687169) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]acetamide is CN1CCc2ccc(-c3csc(NC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)n3)cc21.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is FDIJGFBXKHNPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-25-7-6-12-4-5-13(8-15(12)25)14-10-32-20(23-14)24-16(29)9-28-11-22-18-17(28)19(30)27(3)21(31)26(18)2/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,23,24,29).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 451.51 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 87687169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).