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

C27H27N5O3S — CID 71520429

IUPAC4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methoxybenzamide
SMILESCONC(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIInChI=1S/C27H27N5O3S/c1-34-31-26(33)21-10-8-19(9-11-21)20-12-14-23(15-13-20)35-18-25-29-30-27(36-24-6-2-3-7-24)32(25)22-5-4-16-28-17-22/h4-5,8-17,24H,2-3,6-7,18H2,1H3,(H,31,33)
InChIKeyOYWOVBCRJWLXTD-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.23
Rot. Bonds9

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

4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methoxybenzamide (PubChem CID 71520429) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methoxybenzamide.

Molecular Properties

Compound Name4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methoxybenzamide
PubChem CID71520429
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Name4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methoxybenzamide
SMILESCONC(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIInChI=1S/C27H27N5O3S/c1-34-31-26(33)21-10-8-19(9-11-21)20-12-14-23(15-13-20)35-18-25-29-30-27(36-24-6-2-3-7-24)32(25)22-5-4-16-28-17-22/h4-5,8-17,24H,2-3,6-7,18H2,1H3,(H,31,33)
InChIKeyOYWOVBCRJWLXTD-UHFFFAOYSA-N
XLogP5.23
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.23
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methoxybenzamide?
The IUPAC name of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methoxybenzamide (CID 71520429) is 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methoxybenzamide.
What is the SMILES notation for 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methoxybenzamide?
The canonical SMILES for 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methoxybenzamide is CONC(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1.
What is the InChIKey of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methoxybenzamide?
The InChIKey is OYWOVBCRJWLXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-34-31-26(33)21-10-8-19(9-11-21)20-12-14-23(15-13-20)35-18-25-29-30-27(36-24-6-2-3-7-24)32(25)22-5-4-16-28-17-22/h4-5,8-17,24H,2-3,6-7,18H2,1H3,(H,31,33).
What are the key properties of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methoxybenzamide?
4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methoxybenzamide has a molecular weight of 501.61 g/mol, XLogP of 5.23, 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]phenyl]-N-methoxybenzamide is sourced from PubChem (CID 71520429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).