2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide

C17H17N7O4S — CID 88569815

IUPAC2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cc2nc(NC(=O)Cn3nnc4c3c(=O)n(C)c(=O)n4C)sc2cc1C
InChIInChI=1S/C17H17N7O4S/c1-8-5-11-9(6-10(8)28-4)18-16(29-11)19-12(25)7-24-13-14(20-21-24)22(2)17(27)23(3)15(13)26/h5-6H,7H2,1-4H3,(H,18,19,25)
InChIKeyPZOSRMVVOIICNN-UHFFFAOYSA-N
MW415.44 g/mol
LogP0.39
Rot. Bonds4

About 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide

2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 88569815) has the molecular formula C17H17N7O4S and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID88569815
Molecular FormulaC17H17N7O4S
Molecular Weight415.44 g/mol
Exact Mass415.11
IUPAC Name2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cc2nc(NC(=O)Cn3nnc4c3c(=O)n(C)c(=O)n4C)sc2cc1C
InChIInChI=1S/C17H17N7O4S/c1-8-5-11-9(6-10(8)28-4)18-16(29-11)19-12(25)7-24-13-14(20-21-24)22(2)17(27)23(3)15(13)26/h5-6H,7H2,1-4H3,(H,18,19,25)
InChIKeyPZOSRMVVOIICNN-UHFFFAOYSA-N
XLogP0.39
TPSA125.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide with MolForge

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Related Compounds

N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetamide
CID 87424083
N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)-2-(1-methyl-6-oxopurin-7-yl)acetamide
CID 88569820
2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 87424137
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7543023
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 30301241
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7524874
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3186603
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 43989085
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(2,6-dimethylphenoxy)acetamide
CID 24600014
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848017
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 4083820
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 17383803

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 88569815) is 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide is COc1cc2nc(NC(=O)Cn3nnc4c3c(=O)n(C)c(=O)n4C)sc2cc1C.
What is the InChIKey of 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is PZOSRMVVOIICNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O4S/c1-8-5-11-9(6-10(8)28-4)18-16(29-11)19-12(25)7-24-13-14(20-21-24)22(2)17(27)23(3)15(13)26/h5-6H,7H2,1-4H3,(H,18,19,25).
What are the key properties of 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 415.44 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 88569815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).