N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide

C18H17ClN6O3S — CID 28562125

IUPACN-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide
SMILESCCN(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1nc2ccccc2s1
InChIInChI=1S/C18H17ClN6O3S/c1-4-24(17-20-10-7-5-6-8-11(10)29-17)12(26)9-25-13-14(21-16(25)19)22(2)18(28)23(3)15(13)27/h5-8H,4,9H2,1-3H3
InChIKeyXWLRWPWRSCDRER-UHFFFAOYSA-N
MW432.89 g/mol
LogP1.75
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide

N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide (PubChem CID 28562125) has the molecular formula C18H17ClN6O3S and a molecular weight of 432.89 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide
PubChem CID28562125
Molecular FormulaC18H17ClN6O3S
Molecular Weight432.89 g/mol
Exact Mass432.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide
SMILESCCN(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1nc2ccccc2s1
InChIInChI=1S/C18H17ClN6O3S/c1-4-24(17-20-10-7-5-6-8-11(10)29-17)12(26)9-25-13-14(21-16(25)19)22(2)18(28)23(3)15(13)27/h5-8H,4,9H2,1-3H3
InChIKeyXWLRWPWRSCDRER-UHFFFAOYSA-N
XLogP1.75
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 18141671
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(9-oxoacridin-10-yl)acetamide
CID 16605874
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 16563517
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide
CID 112763403
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 8017988
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide
CID 55333597
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 24665435
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41083256
N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide
CID 55333622

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide (CID 28562125) is N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide is CCN(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide?
The InChIKey is XWLRWPWRSCDRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O3S/c1-4-24(17-20-10-7-5-6-8-11(10)29-17)12(26)9-25-13-14(21-16(25)19)22(2)18(28)23(3)15(13)27/h5-8H,4,9H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide?
N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide has a molecular weight of 432.89 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide is sourced from PubChem (CID 28562125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).