N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C20H21F2N7O3S — CID 43962171

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCN(C)CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C20H21F2N7O3S/c1-25(2)5-6-29(19-24-15-12(22)7-11(21)8-13(15)33-19)14(30)9-28-10-23-17-16(28)18(31)27(4)20(32)26(17)3/h7-8,10H,5-6,9H2,1-4H3
InChIKeyMMZSADYZYMKBMK-UHFFFAOYSA-N
MW477.50 g/mol
LogP0.92
Rot. Bonds6

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 43962171) has the molecular formula C20H21F2N7O3S and a molecular weight of 477.50 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID43962171
Molecular FormulaC20H21F2N7O3S
Molecular Weight477.50 g/mol
Exact Mass477.14
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCN(C)CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C20H21F2N7O3S/c1-25(2)5-6-29(19-24-15-12(22)7-11(21)8-13(15)33-19)14(30)9-28-10-23-17-16(28)18(31)27(4)20(32)26(17)3/h7-8,10H,5-6,9H2,1-4H3
InChIKeyMMZSADYZYMKBMK-UHFFFAOYSA-N
XLogP0.92
TPSA98.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 43962176
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-(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
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 44931485
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16535012
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 43998068
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987178
2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]acetamide;hydrochloride
CID 44927731
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 8718835

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of 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) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is CN(C)CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is MMZSADYZYMKBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7O3S/c1-25(2)5-6-29(19-24-15-12(22)7-11(21)8-13(15)33-19)14(30)9-28-10-23-17-16(28)18(31)27(4)20(32)26(17)3/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 477.50 g/mol, XLogP of 0.92, 6 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)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 43962171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).