3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione

C22H27N7O2S2 — CID 24557116

IUPAC3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(CSc2nnc(NC(C)C)s2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H27N7O2S2/c1-4-5-11-28-16(13-32-22-27-26-20(33-22)23-14(2)3)24-18-17(28)19(30)25-21(31)29(18)12-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,23,26)(H,25,30,31)
InChIKeyOFJNBVGWSDWBEC-UHFFFAOYSA-N
MW485.64 g/mol
LogP3.70
Rot. Bonds10

About 3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione

3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione (PubChem CID 24557116) has the molecular formula C22H27N7O2S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
PubChem CID24557116
Molecular FormulaC22H27N7O2S2
Molecular Weight485.64 g/mol
Exact Mass485.17
IUPAC Name3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(CSc2nnc(NC(C)C)s2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H27N7O2S2/c1-4-5-11-28-16(13-32-22-27-26-20(33-22)23-14(2)3)24-18-17(28)19(30)25-21(31)29(18)12-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,23,26)(H,25,30,31)
InChIKeyOFJNBVGWSDWBEC-UHFFFAOYSA-N
XLogP3.70
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione with MolForge

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Related Compounds

3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24558726
3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
CID 24558874
3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione
CID 24579067
N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
CID 24558135
3-benzyl-7-butyl-8-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557791
3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione
CID 24558255
3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione
CID 24558134
(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate
CID 24557400
3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55401996
ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 55640063
8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55442431
3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
CID 4962825

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione (CID 24557116) is 3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione is CCCCn1c(CSc2nnc(NC(C)C)s2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione?
The InChIKey is OFJNBVGWSDWBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S2/c1-4-5-11-28-16(13-32-22-27-26-20(33-22)23-14(2)3)24-18-17(28)19(30)25-21(31)29(18)12-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,23,26)(H,25,30,31).
What are the key properties of 3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione?
3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione has a molecular weight of 485.64 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione is sourced from PubChem (CID 24557116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).