N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide

C22H18ClN7O3S — CID 43987290

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccn2)c2nc3c(Cl)cccc3s2)n(C)c1=O
InChIInChI=1S/C22H18ClN7O3S/c1-27-19-18(20(32)28(2)22(27)33)29(12-25-19)11-16(31)30(10-13-6-3-4-9-24-13)21-26-17-14(23)7-5-8-15(17)34-21/h3-9,12H,10-11H2,1-2H3
InChIKeyYJRSFJYJSAPENF-UHFFFAOYSA-N
MW495.95 g/mol
LogP2.33
Rot. Bonds5

About N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 43987290) has the molecular formula C22H18ClN7O3S and a molecular weight of 495.95 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID43987290
Molecular FormulaC22H18ClN7O3S
Molecular Weight495.95 g/mol
Exact Mass495.09
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccn2)c2nc3c(Cl)cccc3s2)n(C)c1=O
InChIInChI=1S/C22H18ClN7O3S/c1-27-19-18(20(32)28(2)22(27)33)29(12-25-19)11-16(31)30(10-13-6-3-4-9-24-13)21-26-17-14(23)7-5-8-15(17)34-21/h3-9,12H,10-11H2,1-2H3
InChIKeyYJRSFJYJSAPENF-UHFFFAOYSA-N
XLogP2.33
TPSA107.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.95
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987178
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987346
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987122
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26899056
N-(4-chloro-1,3-benzothiazol-2-yl)-2-[methyl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 43987293
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986700
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986752
N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide
CID 41055534
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 742942
5-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41055502
N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide
CID 41086010
N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41127157

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 43987290) is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccn2)c2nc3c(Cl)cccc3s2)n(C)c1=O.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is YJRSFJYJSAPENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O3S/c1-27-19-18(20(32)28(2)22(27)33)29(12-25-19)11-16(31)30(10-13-6-3-4-9-24-13)21-26-17-14(23)7-5-8-15(17)34-21/h3-9,12H,10-11H2,1-2H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 495.95 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 43987290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).