7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione

C28H30N6O5S2 — CID 130197913

IUPAC7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione
SMILESCCn1c(CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(C)cc1
InChIInChI=1S/C28H30N6O5S2/c1-3-33-23(30-25-24(33)26(35)31-27(36)34(25)16-19-9-7-18(2)8-10-19)17-40-28-29-21-15-20(11-12-22(21)39-28)41(37,38)32-13-5-4-6-14-32/h7-12,15H,3-6,13-14,16-17H2,1-2H3,(H,31,35,36)
InChIKeyVZTISQFWKFTARX-UHFFFAOYSA-N
MW594.72 g/mol
LogP3.87
Rot. Bonds8

About 7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione

7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione (PubChem CID 130197913) has the molecular formula C28H30N6O5S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione
PubChem CID130197913
Molecular FormulaC28H30N6O5S2
Molecular Weight594.72 g/mol
Exact Mass594.17
IUPAC Name7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione
SMILESCCn1c(CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(C)cc1
InChIInChI=1S/C28H30N6O5S2/c1-3-33-23(30-25-24(33)26(35)31-27(36)34(25)16-19-9-7-18(2)8-10-19)17-40-28-29-21-15-20(11-12-22(21)39-28)41(37,38)32-13-5-4-6-14-32/h7-12,15H,3-6,13-14,16-17H2,1-2H3,(H,31,35,36)
InChIKeyVZTISQFWKFTARX-UHFFFAOYSA-N
XLogP3.87
TPSA136.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.72
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate
CID 145344183
3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 130197926
2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole
CID 110760491
1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 24600478
(2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 41169164
N-(1-methoxypropan-2-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 25161902
N-[(2R)-1-methoxypropan-2-yl]-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 41089697
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
CID 40685208
1-(2,3-dihydroindol-1-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 2480741
3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione
CID 46607759
7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione
CID 163594768
2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 41432042

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione?
The IUPAC name of 7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione (CID 130197913) is 7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione.
What is the SMILES notation for 7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione?
The canonical SMILES for 7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione is CCn1c(CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(C)cc1.
What is the InChIKey of 7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione?
The InChIKey is VZTISQFWKFTARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5S2/c1-3-33-23(30-25-24(33)26(35)31-27(36)34(25)16-19-9-7-18(2)8-10-19)17-40-28-29-21-15-20(11-12-22(21)39-28)41(37,38)32-13-5-4-6-14-32/h7-12,15H,3-6,13-14,16-17H2,1-2H3,(H,31,35,36).
What are the key properties of 7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione?
7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione has a molecular weight of 594.72 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione is sourced from PubChem (CID 130197913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).