N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide

C22H27N7O3S — CID 87138615

IUPACN-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide
SMILESCCN(CC)c1ccc(-c2csc(NC(=O)CN3C=NC4C3C(=O)N(C)C(=O)N4C)n2)cc1
InChIInChI=1S/C22H27N7O3S/c1-5-28(6-2)15-9-7-14(8-10-15)16-12-33-21(24-16)25-17(30)11-29-13-23-19-18(29)20(31)27(4)22(32)26(19)3/h7-10,12-13,18-19H,5-6,11H2,1-4H3,(H,24,25,30)
InChIKeyRFEQWXIFSSSCPM-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.16
Rot. Bonds7

About N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide

N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide (PubChem CID 87138615) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide
PubChem CID87138615
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC NameN-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide
SMILESCCN(CC)c1ccc(-c2csc(NC(=O)CN3C=NC4C3C(=O)N(C)C(=O)N4C)n2)cc1
InChIInChI=1S/C22H27N7O3S/c1-5-28(6-2)15-9-7-14(8-10-15)16-12-33-21(24-16)25-17(30)11-29-13-23-19-18(29)20(31)27(4)22(32)26(19)3/h7-10,12-13,18-19H,5-6,11H2,1-4H3,(H,24,25,30)
InChIKeyRFEQWXIFSSSCPM-UHFFFAOYSA-N
XLogP2.16
TPSA101.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-purin-7-ylacetamide
CID 174618555
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CID 19641735
N,N-diethyl-4-(2-hydrazinyl-1,3-thiazol-4-yl)aniline
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2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2092148
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2-(4-acetamidophenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 46667868
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CID 19641848
2-(2,6-dimethylmorpholin-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 6465578
2-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 959115
2-(2,6-dimethylpiperidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22197873
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide?
The IUPAC name of N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide (CID 87138615) is N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide.
What is the SMILES notation for N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide?
The canonical SMILES for N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide is CCN(CC)c1ccc(-c2csc(NC(=O)CN3C=NC4C3C(=O)N(C)C(=O)N4C)n2)cc1.
What is the InChIKey of N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide?
The InChIKey is RFEQWXIFSSSCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-5-28(6-2)15-9-7-14(8-10-15)16-12-33-21(24-16)25-17(30)11-29-13-23-19-18(29)20(31)27(4)22(32)26(19)3/h7-10,12-13,18-19H,5-6,11H2,1-4H3,(H,24,25,30).
What are the key properties of N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide?
N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide has a molecular weight of 469.57 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide is sourced from PubChem (CID 87138615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).