N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide

C20H23N9O3S — CID 55572615

IUPACN-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnnn1-c1cccc(NC(C)=O)c1)n2C
InChIInChI=1S/C20H23N9O3S/c1-4-5-9-28-17-16(18(31)23-19(28)32)27(3)15(22-17)11-33-20-24-25-26-29(20)14-8-6-7-13(10-14)21-12(2)30/h6-8,10H,4-5,9,11H2,1-3H3,(H,21,30)(H,23,31,32)
InChIKeyJQPCJCQAHARBKS-UHFFFAOYSA-N
MW469.53 g/mol
LogP1.45
Rot. Bonds8

About N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide

N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide (PubChem CID 55572615) has the molecular formula C20H23N9O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
PubChem CID55572615
Molecular FormulaC20H23N9O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC NameN-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnnn1-c1cccc(NC(C)=O)c1)n2C
InChIInChI=1S/C20H23N9O3S/c1-4-5-9-28-17-16(18(31)23-19(28)32)27(3)15(22-17)11-33-20-24-25-26-29(20)14-8-6-7-13(10-14)21-12(2)30/h6-8,10H,4-5,9,11H2,1-3H3,(H,21,30)(H,23,31,32)
InChIKeyJQPCJCQAHARBKS-UHFFFAOYSA-N
XLogP1.45
TPSA145.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide with MolForge

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Related Compounds

8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55442431
N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide
CID 112818547
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide
CID 55572394
ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 55640063
3-butyl-7-methyl-8-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55400184
3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55398467
N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
CID 24558135
3-butyl-8-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55400331
8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55393946
N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 39074837
N-[3-[5-(3-methylbutylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 38842731
3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
CID 24558874

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide (CID 55572615) is N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnnn1-c1cccc(NC(C)=O)c1)n2C.
What is the InChIKey of N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
The InChIKey is JQPCJCQAHARBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O3S/c1-4-5-9-28-17-16(18(31)23-19(28)32)27(3)15(22-17)11-33-20-24-25-26-29(20)14-8-6-7-13(10-14)21-12(2)30/h6-8,10H,4-5,9,11H2,1-3H3,(H,21,30)(H,23,31,32).
What are the key properties of N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide has a molecular weight of 469.53 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 55572615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).