2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C19H24N6O3S2 — CID 3189509

IUPAC2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC(C)n1c(SCC(=O)Nc2nc3c(s2)CCCC3)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H24N6O3S2/c1-10(2)25-14-15(23(3)19(28)24(4)16(14)27)22-18(25)29-9-13(26)21-17-20-11-7-5-6-8-12(11)30-17/h10H,5-9H2,1-4H3,(H,20,21,26)
InChIKeyANJZSFYWCCWHIX-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.08
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 3189509) has the molecular formula C19H24N6O3S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID3189509
Molecular FormulaC19H24N6O3S2
Molecular Weight448.57 g/mol
Exact Mass448.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC(C)n1c(SCC(=O)Nc2nc3c(s2)CCCC3)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H24N6O3S2/c1-10(2)25-14-15(23(3)19(28)24(4)16(14)27)22-18(25)29-9-13(26)21-17-20-11-7-5-6-8-12(11)30-17/h10H,5-9H2,1-4H3,(H,20,21,26)
InChIKeyANJZSFYWCCWHIX-UHFFFAOYSA-N
XLogP2.08
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide with MolForge

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Related Compounds

2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3212524
8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 5021808
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 649211
1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione
CID 2967214
2-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2931402
2-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 41320506
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3186603
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254526
ethyl 2-[4-methyl-2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazol-5-yl]acetate
CID 3186638
8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 3189513
methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate
CID 96542541
2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 4263721

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 3189509) is 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is CC(C)n1c(SCC(=O)Nc2nc3c(s2)CCCC3)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is ANJZSFYWCCWHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S2/c1-10(2)25-14-15(23(3)19(28)24(4)16(14)27)22-18(25)29-9-13(26)21-17-20-11-7-5-6-8-12(11)30-17/h10H,5-9H2,1-4H3,(H,20,21,26).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 448.57 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 3189509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).