4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide

C23H23N5O3S — CID 46268459

IUPAC4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
SMILESCCCn1cnc2nc(CSc3ccccc3NC(=O)c3ccc(OC)cc3)cc(=O)n21
InChIInChI=1S/C23H23N5O3S/c1-3-12-27-15-24-23-25-17(13-21(29)28(23)27)14-32-20-7-5-4-6-19(20)26-22(30)16-8-10-18(31-2)11-9-16/h4-11,13,15H,3,12,14H2,1-2H3,(H,26,30)
InChIKeyYUJPYZYSPOWOKV-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.85
Rot. Bonds8

About 4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide

4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 46268459) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
PubChem CID46268459
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
SMILESCCCn1cnc2nc(CSc3ccccc3NC(=O)c3ccc(OC)cc3)cc(=O)n21
InChIInChI=1S/C23H23N5O3S/c1-3-12-27-15-24-23-25-17(13-21(29)28(23)27)14-32-20-7-5-4-6-19(20)26-22(30)16-8-10-18(31-2)11-9-16/h4-11,13,15H,3,12,14H2,1-2H3,(H,26,30)
InChIKeyYUJPYZYSPOWOKV-UHFFFAOYSA-N
XLogP3.85
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-fluoro-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268430
3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268434
N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide
CID 46268455
3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide
CID 46268497
4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336512
2-ethoxy-N-[2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268426
2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide
CID 46268482
4-methoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50748719
4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336506
4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
CID 46336445
N-[2-[(4-butoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 10811951
N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide
CID 46331743

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (CID 46268459) is 4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is CCCn1cnc2nc(CSc3ccccc3NC(=O)c3ccc(OC)cc3)cc(=O)n21.
What is the InChIKey of 4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?
The InChIKey is YUJPYZYSPOWOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-3-12-27-15-24-23-25-17(13-21(29)28(23)27)14-32-20-7-5-4-6-19(20)26-22(30)16-8-10-18(31-2)11-9-16/h4-11,13,15H,3,12,14H2,1-2H3,(H,26,30).
What are the key properties of 4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?
4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 449.54 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 46268459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).