6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

C22H27N3O5S — CID 10343484

IUPAC6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(=O)n3C)C(=O)O2)cc1
InChIInChI=1S/C22H27N3O5S/c1-25-20(28)23-24-21(25)31-18-17(26)13-22(30-19(18)27,15-5-3-4-6-15)12-11-14-7-9-16(29-2)10-8-14/h7-10,15,18H,3-6,11-13H2,1-2H3,(H,23,28)
InChIKeyIUFBDPHKLFARSC-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.66
Rot. Bonds7

About 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (PubChem CID 10343484) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
PubChem CID10343484
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(=O)n3C)C(=O)O2)cc1
InChIInChI=1S/C22H27N3O5S/c1-25-20(28)23-24-21(25)31-18-17(26)13-22(30-19(18)27,15-5-3-4-6-15)12-11-14-7-9-16(29-2)10-8-14/h7-10,15,18H,3-6,11-13H2,1-2H3,(H,23,28)
InChIKeyIUFBDPHKLFARSC-UHFFFAOYSA-N
XLogP2.66
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 90723918
2-cyclopentyl-4-hydroxy-5-[(5-hydroxy-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
CID 54689573
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91158115

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (CID 10343484) is 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(=O)n3C)C(=O)O2)cc1.
What is the InChIKey of 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The InChIKey is IUFBDPHKLFARSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-25-20(28)23-24-21(25)31-18-17(26)13-22(30-19(18)27,15-5-3-4-6-15)12-11-14-7-9-16(29-2)10-8-14/h7-10,15,18H,3-6,11-13H2,1-2H3,(H,23,28).
What are the key properties of 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 445.54 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 10343484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).