N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide

C25H24N6O3S — CID 55333622

IUPACN-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide
SMILESCc1ccccc1N(C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1nc2ccccc2s1
InChIInChI=1S/C25H24N6O3S/c1-16-9-4-6-11-18(16)31(24-27-17-10-5-7-12-19(17)35-24)20(32)13-8-14-30-15-26-22-21(30)23(33)29(3)25(34)28(22)2/h4-7,9-12,15H,8,13-14H2,1-3H3
InChIKeyHXQZQVXMVLDGQY-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.50
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide

N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide (PubChem CID 55333622) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide
PubChem CID55333622
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide
SMILESCc1ccccc1N(C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1nc2ccccc2s1
InChIInChI=1S/C25H24N6O3S/c1-16-9-4-6-11-18(16)31(24-27-17-10-5-7-12-19(17)35-24)20(32)13-8-14-30-15-26-22-21(30)23(33)29(3)25(34)28(22)2/h4-7,9-12,15H,8,13-14H2,1-3H3
InChIKeyHXQZQVXMVLDGQY-UHFFFAOYSA-N
XLogP3.50
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide
CID 55333597
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 55462709
1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829319
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 51158178
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55883158
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 17397685
N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)-N-(2-methylphenyl)acetamide
CID 8582567
N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide
CID 28562125
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 55333760
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987178
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide (CID 55333622) is N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide is Cc1ccccc1N(C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide?
The InChIKey is HXQZQVXMVLDGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-16-9-4-6-11-18(16)31(24-27-17-10-5-7-12-19(17)35-24)20(32)13-8-14-30-15-26-22-21(30)23(33)29(3)25(34)28(22)2/h4-7,9-12,15H,8,13-14H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide?
N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide has a molecular weight of 488.57 g/mol, XLogP of 3.50, 6 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)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide is sourced from PubChem (CID 55333622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).