4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide

C28H29N5O3S — CID 71521139

IUPAC4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide
SMILESCONC(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2C)cc1
InChIInChI=1S/C28H29N5O3S/c1-19-16-23(13-14-25(19)20-9-11-21(12-10-20)27(34)32-35-2)36-18-26-30-31-28(37-24-7-3-4-8-24)33(26)22-6-5-15-29-17-22/h5-6,9-17,24H,3-4,7-8,18H2,1-2H3,(H,32,34)
InChIKeyXNFQTUGHRXMESP-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.54
Rot. Bonds9

About 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide

4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide (PubChem CID 71521139) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide.

Molecular Properties

Compound Name4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide
PubChem CID71521139
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC Name4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide
SMILESCONC(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2C)cc1
InChIInChI=1S/C28H29N5O3S/c1-19-16-23(13-14-25(19)20-9-11-21(12-10-20)27(34)32-35-2)36-18-26-30-31-28(37-24-7-3-4-8-24)33(26)22-6-5-15-29-17-22/h5-6,9-17,24H,3-4,7-8,18H2,1-2H3,(H,32,34)
InChIKeyXNFQTUGHRXMESP-UHFFFAOYSA-N
XLogP5.54
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 71521142
CID 71521142
CID 1302884
CID 1302884
CID 132118455
CID 132118455
CID 139298212
CID 139298212
CID 139298217
CID 139298217
CID 139298248
CID 139298248
CID 139298842
CID 139298842
CID 139298915
CID 139298915
CID 139298916
CID 139298916
CID 662563
CID 662563
CID 71520305
CID 71520305
CID 71520429
CID 71520429

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide?
The IUPAC name of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide (CID 71521139) is 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide.
What is the SMILES notation for 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide?
The canonical SMILES for 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide is CONC(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2C)cc1.
What is the InChIKey of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide?
The InChIKey is XNFQTUGHRXMESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-19-16-23(13-14-25(19)20-9-11-21(12-10-20)27(34)32-35-2)36-18-26-30-31-28(37-24-7-3-4-8-24)33(26)22-6-5-15-29-17-22/h5-6,9-17,24H,3-4,7-8,18H2,1-2H3,(H,32,34).
What are the key properties of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide?
4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide has a molecular weight of 515.64 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide is sourced from PubChem (CID 71521139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).