2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide

C18H13Cl3N6O3S — CID 122635853

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3cc(Cl)c(Cl)c(Cl)c3)cs2)n(C)c1=O
InChIInChI=1S/C18H13Cl3N6O3S/c1-25-15-14(16(29)26(2)18(25)30)27(7-22-15)5-12(28)24-17-23-11(6-31-17)8-3-9(19)13(21)10(20)4-8/h3-4,6-7H,5H2,1-2H3,(H,23,24,28)
InChIKeyMFBPQNSBMJDPRF-UHFFFAOYSA-N
MW499.77 g/mol
LogP3.16
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 122635853) has the molecular formula C18H13Cl3N6O3S and a molecular weight of 499.77 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID122635853
Molecular FormulaC18H13Cl3N6O3S
Molecular Weight499.77 g/mol
Exact Mass497.98
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3cc(Cl)c(Cl)c(Cl)c3)cs2)n(C)c1=O
InChIInChI=1S/C18H13Cl3N6O3S/c1-25-15-14(16(29)26(2)18(25)30)27(7-22-15)5-12(28)24-17-23-11(6-31-17)8-3-9(19)13(21)10(20)4-8/h3-4,6-7H,5H2,1-2H3,(H,23,24,28)
InChIKeyMFBPQNSBMJDPRF-UHFFFAOYSA-N
XLogP3.16
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.77
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,4,6-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635861
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 5029397
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 24657645
N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 122635904
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 23938228
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl)acetamide
CID 87424122
bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride
CID 158393057
N-[4-(3,5-dichloro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
CID 88573480
N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 122635818
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid
CID 46829855
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl)acetamide
CID 87424099
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 43989085

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide (CID 122635853) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3cc(Cl)c(Cl)c(Cl)c3)cs2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is MFBPQNSBMJDPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N6O3S/c1-25-15-14(16(29)26(2)18(25)30)27(7-22-15)5-12(28)24-17-23-11(6-31-17)8-3-9(19)13(21)10(20)4-8/h3-4,6-7H,5H2,1-2H3,(H,23,24,28).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 499.77 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 122635853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).