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

C22H17F2N7O3S — CID 43987346

IUPACN-(4,6-difluoro-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(F)cc(F)cc3s2)n(C)c1=O
InChIInChI=1S/C22H17F2N7O3S/c1-28-19-18(20(33)29(2)22(28)34)30(11-26-19)10-16(32)31(9-13-5-3-4-6-25-13)21-27-17-14(24)7-12(23)8-15(17)35-21/h3-8,11H,9-10H2,1-2H3
InChIKeyHJNLXFDTKHRVSS-UHFFFAOYSA-N
MW497.49 g/mol
LogP1.95
Rot. Bonds5

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 43987346) has the molecular formula C22H17F2N7O3S and a molecular weight of 497.49 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID43987346
Molecular FormulaC22H17F2N7O3S
Molecular Weight497.49 g/mol
Exact Mass497.11
IUPAC NameN-(4,6-difluoro-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(F)cc(F)cc3s2)n(C)c1=O
InChIInChI=1S/C22H17F2N7O3S/c1-28-19-18(20(33)29(2)22(28)34)30(11-26-19)10-16(32)31(9-13-5-3-4-6-25-13)21-27-17-14(24)7-12(23)8-15(17)35-21/h3-8,11H,9-10H2,1-2H3
InChIKeyHJNLXFDTKHRVSS-UHFFFAOYSA-N
XLogP1.95
TPSA107.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987122
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)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 43962171
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987290
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 43965092
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967682
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26899056
2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41004700
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43987341
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 41004699
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
CID 43986910
2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41108315

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 43987346) is N-(4,6-difluoro-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-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-(4,6-difluoro-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(F)cc(F)cc3s2)n(C)c1=O.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is HJNLXFDTKHRVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N7O3S/c1-28-19-18(20(33)29(2)22(28)34)30(11-26-19)10-16(32)31(9-13-5-3-4-6-25-13)21-27-17-14(24)7-12(23)8-15(17)35-21/h3-8,11H,9-10H2,1-2H3.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 497.49 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 43987346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).